Ticagrelor

Molecular Mass: 522.6 g/mol

Formula: C₂₃H₂₈F₂N₆O₄S

Smiles: CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1

Synonymes:

Ticagrelor, 274693-27-5, Brilinta, Brilique, Possia, AZD6140, AZD-6140, AR-C126532XX, AZD 6140, GLH0314RVC, CHEBI:68558, DTXSID901009337, (1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, 1,2-Cyclopentanediol, 3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-, (1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-[7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, ticagrelorum, (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylsulfanyl)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-propylsulfanyltriazolo(5,4-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[5,4-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, RefChem:56923, B01AC24, DTXCID501436166, TICARGRELOR, (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, MFCD09954148, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPYL]AMINO]-5-(PROPYLTHIO)-3H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDIN-3-YL]-5-(2-HYDROXYETHOXY)-1,2-CYCLOPENTANEDIOL, 1,2-Cyclopentanediol,3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-,(1S,2S,3R,5S)-, C23H28F2N6O4S, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, Ticagrelor Form, Ticagrelor [USAN], UNII-GLH0314RVC, Tigacrelor, Triafluocyl, Ticagrelor [USAN:INN:BAN], Ticagrelor CRS, Brilinta (TN), (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, AR-C126532, Ticagrelor (Standard), TICAGRELOR [MI], TICAGRELOR [INN], TICAGRELOR [JAN], Ticagrelor Impurity 201, TICAGRELOR [VANDF], Epitope ID:244317, TICAGRELOR [MART.], TICAGRELOR [USP-RS], TICAGRELOR [WHO-DD], Ticagrelor (JAN/USAN/INN), TICAGRELOR [EMA EPAR], CHEMBL398435, GTPL1765, orb1310865, orb3141318, SCHEMBL1979652, Ticagrelor - Bio-X trade mark, SCHEMBL29349795, TICAGRELOR [ORANGE BOOK], HSDB 8306, EX-A503, Ticagrelor (Brilinta,AZD6140), TICAGRELOR [EP MONOGRAPH], HMS3885B03, MSK10410, BDBM50397205, EBC-12279, HY-10064R, s4079, Ticagrelor for system suitability CRS, AKOS015900739, CCG-269870, CS-0619, DB08816, EX-6274, FD29104, AR-C 126532XX, AZD6140, compound 17 [PMID: 17827008], NCGC00379052-01, NCGC00379052-02, NCGC00379052-04, (1S,2S,3R,5S)-3-[7-[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino]-5-(propylthio)- 3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, AC-24755, AS-19943, BT164470, HY-10064, SY028091, NS00098771, D09017, AB01565855_02, EN300-19659674, F793231, Q420542, Z2235802088, (1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy) cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2 diol, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-D1,2-Cyclopentanediolifluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol, (1s,2s,3r,5s)-3-[7-[[(1r,2s)-2-(3,4-difluorophenyl)-cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3]-triazolo[4,5-d]pyrimidine-3-yl]-5-(2-hydroxyethoxy) cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-D]pyrimidin-3-yl]-5-(2-hy droxyethoxy)-1,2-cyclopentanediol

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Butanol	273.15	-	16.86	[309]
1-Butanol	273.15	-	6.148	[310]
1-Butanol	278.15	-	21.07	[309]
1-Butanol	278.15	-	8.964	[310]
1-Butanol	283.15	-	26.05	[309]
1-Butanol	283.15	-	12.11	[310]
1-Butanol	288.15	-	31.25	[309]
1-Butanol	288.15	-	16.01	[310]
1-Butanol	293.15	-	37.72	[309]
1-Butanol	293.15	-	21.27	[310]
1-Butanol	298.15	-	43.99	[309]
1-Butanol	298.15	-	27.16	[310]
1-Butanol	303.15	-	51.08	[309]
1-Butanol	303.15	-	36.03	[310]
1-Butanol	308.15	-	58.63	[309]
1-Butanol	308.15	-	46.9	[310]
1-Butanol	313.15	-	67.17	[309]
1-Butanol	313.15	-	64.59	[310]
1-Octanol	273.15	-	7.089	[309]
1-Octanol	278.15	-	7.854	[309]
1-Octanol	283.15	-	8.795	[309]
1-Octanol	288.15	-	9.735	[309]
1-Octanol	293.15	-	10.85	[309]
1-Octanol	298.15	-	12.13	[309]
1-Octanol	303.15	-	13.38	[309]
1-Octanol	308.15	-	14.96	[309]
1-Octanol	313.15	-	16.68	[309]
1-Propanol	273.15	-	19.16	[309]
1-Propanol	273.15	-	15.12	[310]
1-Propanol	278.15	-	23.29	[309]
1-Propanol	278.15	-	20.5	[310]
1-Propanol	283.15	-	27.55	[309]
1-Propanol	283.15	-	27.44	[310]
1-Propanol	288.15	-	32.59	[309]
1-Propanol	288.15	-	36.19	[310]
1-Propanol	293.15	-	37.6	[309]
1-Propanol	293.15	-	48.02	[310]
1-Propanol	298.15	-	42.8	[309]
1-Propanol	298.15	-	67.26	[310]
1-Propanol	303.15	-	48.24	[309]
1-Propanol	303.15	-	89.5	[310]
1-Propanol	308.15	-	53.84	[309]
1-Propanol	308.15	-	115.3	[310]
1-Propanol	313.15	-	60.27	[309]
1-Propanol	313.15	-	155.6	[310]
2-Butanol	273.15	-	4.971	[310]
2-Butanol	278.15	-	6.694	[310]
2-Butanol	283.15	-	10.4	[310]
2-Butanol	288.15	-	14.27	[310]
2-Butanol	293.15	-	20.51	[310]
2-Butanol	298.15	-	28.06	[310]
2-Butanol	303.15	-	39.27	[310]
2-Butanol	308.15	-	56.09	[310]
2-Butanol	313.15	-	77.13	[310]
Acetonitrile	273.15	-	8.978	[309]
Acetonitrile	278.15	-	11.69	[309]
Acetonitrile	283.15	-	14.52	[309]
Acetonitrile	288.15	-	17.96	[309]
Acetonitrile	293.15	-	21.64	[309]
Acetonitrile	298.15	-	25.8	[309]
Acetonitrile	303.15	-	30.42	[309]
Acetonitrile	308.15	-	35.11	[309]
Acetonitrile	313.15	-	40.44	[309]
Cyclohexanone	273.15	-	140.0	[309]
Cyclohexanone	278.15	-	167.3	[309]
Cyclohexanone	283.15	-	197.7	[309]
Cyclohexanone	288.15	-	231.6	[309]
Cyclohexanone	293.15	-	270.9	[309]
Cyclohexanone	298.15	-	308.0	[309]
Cyclohexanone	303.15	-	353.0	[309]
Cyclohexanone	308.15	-	399.0	[309]
Cyclohexanone	313.15	-	448.0	[309]
Ethanol	273.15	-	28.94	[309]
Ethanol	278.15	-	37.5	[309]
Ethanol	283.15	-	45.72	[309]
Ethanol	288.15	-	56.57	[309]
Ethanol	293.15	-	67.45	[309]
Ethanol	298.15	-	79.21	[309]
Ethanol	303.15	-	94.36	[309]
Ethanol	308.15	-	111.3	[309]
Ethanol	313.15	-	132.1	[309]
Ethyl acetate	273.15	-	22.52	[309]
Ethyl acetate	273.15	-	13.51	[310]
Ethyl acetate	278.15	-	27.61	[309]
Ethyl acetate	278.15	-	16.73	[310]
Ethyl acetate	283.15	-	33.1	[309]
Ethyl acetate	283.15	-	21.67	[310]
Ethyl acetate	288.15	-	38.75	[309]
Ethyl acetate	288.15	-	26.77	[310]
Ethyl acetate	293.15	-	46.08	[309]
Ethyl acetate	293.15	-	32.35	[310]
Ethyl acetate	298.15	-	53.91	[309]
Ethyl acetate	298.15	-	38.32	[310]
Ethyl acetate	303.15	-	62.92	[309]
Ethyl acetate	303.15	-	47.82	[310]
Ethyl acetate	308.15	-	71.82	[309]
Ethyl acetate	308.15	-	59.0	[310]
Ethyl acetate	313.15	-	82.92	[309]
Ethyl acetate	313.15	-	73.45	[310]
Isobutanol	273.15	-	8.562	[309]
Isobutanol	278.15	-	10.14	[309]
Isobutanol	283.15	-	11.95	[309]
Isobutanol	288.15	-	13.86	[309]
Isobutanol	293.15	-	16.09	[309]
Isobutanol	298.15	-	18.26	[309]
Isobutanol	303.15	-	20.94	[309]
Isobutanol	308.15	-	23.79	[309]
Isobutanol	313.15	-	26.95	[309]
Isopropanol	273.15	-	17.55	[309]
Isopropanol	273.15	-	5.17	[310]
Isopropanol	278.15	-	19.96	[309]
Isopropanol	278.15	-	7.091	[310]
Isopropanol	283.15	-	22.54	[309]
Isopropanol	283.15	-	9.566	[310]
Isopropanol	288.15	-	25.09	[309]
Isopropanol	288.15	-	14.64	[310]
Isopropanol	293.15	-	27.74	[309]
Isopropanol	293.15	-	20.8	[310]
Isopropanol	298.15	-	30.42	[309]
Isopropanol	298.15	-	28.33	[310]
Isopropanol	303.15	-	33.69	[309]
Isopropanol	303.15	-	38.83	[310]
Isopropanol	308.15	-	36.98	[309]
Isopropanol	308.15	-	53.18	[310]
Isopropanol	313.15	-	40.27	[309]
Isopropanol	313.15	-	75.94	[310]
Methanol	273.15	-	65.59	[309]
Methanol	278.15	-	81.23	[309]
Methanol	283.15	-	97.42	[309]
Methanol	288.15	-	120.5	[309]
Methanol	293.15	-	149.0	[309]
Methanol	298.15	-	182.0	[309]
Methanol	303.15	-	219.4	[309]
Methanol	308.15	-	262.2	[309]
Methanol	313.15	-	308.9	[309]
Methyl ethyl ketone	273.15	-	133.5	[309]
Methyl ethyl ketone	278.15	-	164.3	[309]
Methyl ethyl ketone	283.15	-	195.9	[309]
Methyl ethyl ketone	288.15	-	232.0	[309]
Methyl ethyl ketone	293.15	-	268.0	[309]
Methyl ethyl ketone	298.15	-	311.6	[309]
Methyl ethyl ketone	303.15	-	357.4	[309]
Methyl ethyl ketone	308.15	-	412.5	[309]
Methyl ethyl ketone	313.15	-	477.9	[309]
Toluene	273.15	-	0.15	[309]
Toluene	278.15	-	0.19	[309]
Toluene	283.15	-	0.244	[309]
Toluene	288.15	-	0.311	[309]
Toluene	293.15	-	0.39	[309]
Toluene	298.15	-	0.4989	[309]
Toluene	303.15	-	0.632	[309]
Toluene	308.15	-	0.774	[309]
Toluene	313.15	-	0.9431	[309]
isopropyl acetate	273.15	-	5.063	[310]
isopropyl acetate	278.15	-	6.204	[310]
isopropyl acetate	283.15	-	7.778	[310]
isopropyl acetate	288.15	-	9.248	[310]
isopropyl acetate	293.15	-	10.88	[310]
isopropyl acetate	298.15	-	13.1	[310]
isopropyl acetate	303.15	-	15.68	[310]
isopropyl acetate	308.15	-	19.75	[310]
isopropyl acetate	313.15	-	23.78	[310]

Molecule 3D descriptors

Descriptor	Value
PMI1	2871.7708
PMI2	12464.4067
PMI3	13799.6662
NPR1	0.2081
NPR2	0.9032
RadiusOfGyration	5.2799
InertialShapeFactor	0.0003
Eccentricity	0.9781
Asphericity	0.5023
SpherocityIndex	0.1585
PBF	1.0334