Deferasirox
CAS Number: 201530-41-8
Molecular Mass: 373.4 g/mol
Formula: C21H15N3O4
Smiles: O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
Synonymes:
Deferasirox, 201530-41-8, Exjade, ICL 670, ICL-670A, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid, ICL-670, ICL670, Deferasiroxum, Jadenu, Osveral, Jadenu Sprinkle, Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-, 4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid, V8G4MOF2V9, DTXSID1048596, CHEBI:49005, DTXCID1028522, Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-, Deferasorox, Deferasirox oral, RefChem:54942, Deferasirox Oral Granules, V03AC03, 4-(3,5-bis-(2-hydroxyphenyl)-(1,2,4)-triazol-1-yl)benzoic acid, 4-(3,5-Bis-(hydroxy-phenyl)-1,2,4-triazol-1-yl)-benzoic Acid, ICL670A, ICL 670A, 4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid, Deferasiroxum [INN-Latin], MFCD09951804, 1044764-54-6, CGP-72670, C21H15N3O4, NCGC00181754-01, 4-{3,5-bis[(1E)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,2,4-triazolidin-1-yl}benzoic acid, SMR002544689, CAS-201530-41-8, UNII-V8G4MOF2V9, Deferasirox [USAN:INN:JAN], Deferasirox CRS, HSDB 7844, 4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid, 4-[3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid, Deferasirox [INN], Exjade (TN), Jadenu (TN), Deferasirox (Exjade), Deferasirox (Exjade)?, Deferasirox (Standard), Deferasirox, ICL670, DEFERASIROX [MI], DEFERASIROX [JAN], DEFERASIROX [HSDB], DEFERASIROX [USAN], DEFERASIROX [VANDF], 4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid, DEFERASIROX [MART.], SCHEMBL61756, SCHEMBL62042, DEFERASIROX [USP-RS], DEFERASIROX [WHO-DD], MLS003915634, MLS006010080, Deferasirox (JAN/USAN/INN), DEFERASIROX [EMA EPAR], CHEMBL550348, orb1308568, SCHEMBL1071867, SCHEMBL29381781, DEFERASIROX [ORANGE BOOK], DEFERASIROX [EP MONOGRAPH], GLXC-21393, HMS3655A04, HMS5079D16, EX-A4091, Tox21_112926, BDBM50088376, EBC-12794, EBC-50057, HY-17359R, MFCD09751362, s1712, AKOS015855839, AKOS015902587, AKOS025312553, Deferasirox for system suitability CRS, Tox21_112926_1, AC-8972, CCG-268337, CS-0901, DB01609, FB20882, KE-0220, SB18926, Deferasirox(Discontinued,SeeC4X-1438), NCGC00263572-01, HY-17359, PD087125, SY032012, Deferasirox 100 microg/mL in Acetonitrile, D5905, NS00000461, SW219752-1, D03669, SBI-0654184.0001, AB01565800_02, EN300-26907573, F387710, SR-01000931971, Q5251502, SR-01000931971-2, BRD-K97010173-001-04-1, F0001-2380, Z3041510169, 4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid, 4-[3,5-Bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]benzoic acid, 4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoicacid, 4-((3E,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid, 4-[(3z,5e)-3,5-bis(6-oxocyclohexa-2,4-dien-1ylidene)-1,2,4-triazolidin-1-yl] benzoic acid, JBL
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Acetonitrile | 298.2 | - | 7.476 | [380] |
| Ethanol | 298.2 | - | 92.1 | [380] |
| Methanol | 298.2 | - | 110.4 | [380] |
| Propylene Glycol | 298.2 | - | 101.0 | [380] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 2098.6009 |
| PMI2 | 4727.2147 |
| PMI3 | 6483.5502 |
| NPR1 | 0.3237 |
| NPR2 | 0.7291 |
| RadiusOfGyration | 4.2218 |
| InertialShapeFactor | 0.0003 |
| Eccentricity | 0.9462 |
| Asphericity | 0.3299 |
| SpherocityIndex | 0.1105 |
| PBF | 0.5810 |