Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR01285
|
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| Drug Name |
Ixabepilone
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| Synonyms |
Azaepothilone B; BMS-247550; Ixempra (TN)
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| Drug Type |
Small molecular drug
|
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| Indication | Breast cancer [ICD11:2C60-2C6Z] | Approved | [1] | |||
| Structure |
|
 |
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| 3D MOL | 2D MOL | |||||
| Formula |
C27H42N2O5S
|
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| Canonical SMILES |
CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C
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| InChI |
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
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| InChIKey |
FABUFPQFXZVHFB-PVYNADRNSA-N
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| CAS Number |
CAS 219989-84-1
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| Pharmaceutical Properties | Molecular Weight | 506.7 | Topological Polar Surface Area | 140 | ||
| Heavy Atom Count | 35 | Rotatable Bond Count | 2 | |||
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 7 | |||
| XLogP |
3.6
|
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| PubChem CID | ||||||
| PubChem SID |
11969810
,14786763
,14933557
,34184371
,47206488
,49684213
,49999545
,57369862
,76567192
,91148449
,103771488
,114573104
,126623101
,126665598
,127325936
,127325937
,127325938
,127325939
,134223036
,135135146
,135610851
,137240334
,137248706
,140173305
,152258135
,160646974
,162202446
,175267394
,176484667
,178103430
,179150167
,184022005
,184529017
,184812276
,221678841
,223664545
,226399596
,228058699
,241053227
,248880927
,251910828
,252448545
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| ChEBI ID |
CHEBI:63605
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [2] | |
| References | ||||||
| 1 | Ixabepilone was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | Ixabepilone, a novel microtubule-targeting agent for breast cancer, is a substrate for P-glycoprotein (P-gp/MDR1/ABCB1) but not breast cancer resistance protein (BCRP/ABCG2). J Pharmacol Exp Ther. 2011 May;337(2):423-32. | |||||
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