Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00580
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| Drug Name |
Valspodar
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| Synonyms |
3'-Keto-bmt(1)-val(2)-cyclosporin A; Amdray; Amdray (TN); PSC-833; PSC833; Psc 833; SDZ-PSC 833; Sdz psc 833; Sdz-psc-833; Valspodar (USAN/INN)
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| Drug Type |
Small molecular drug
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| Indication | Acute myeloid leukemia [ICD11:2A60] | Discontinued in Phase 3 | [1] | |||
| Structure |
|
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| 3D MOL | 2D MOL | |||||
| Formula |
C63H111N11O12
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| Canonical SMILES |
CC=CCC(C)C(=O)C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C
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| InChI |
InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1
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| InChIKey |
YJDYDFNKCBANTM-QCWCSKBGSA-N
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| CAS Number |
CAS 121584-18-7
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| Pharmaceutical Properties | Molecular Weight | 1214.6 | Topological Polar Surface Area | 276 | ||
| Heavy Atom Count | 86 | Rotatable Bond Count | 15 | |||
| Hydrogen Bond Donor Count | 4 | Hydrogen Bond Acceptor Count | 12 | |||
| XLogP |
7.7
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| PubChem CID | ||||||
| PubChem SID |
103756868
,113856125
,12014683
,123120912
,126682516
,13393
,134338954
,134340628
,135029355
,136340329
,137262651
,14792638
,14939450
,160870061
,162201859
,163621062
,163686385
,164766082
,184547718
,223440908
,223656435
,226407940
,241376778
,251970981
,252110095
,252157735
,252216124
,252347722
,39315469
,47207934
,53787223
,57358436
,629786
,80185225
,8616835
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| ChEBI ID |
CHEBI:8985
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [2] | |
| References | ||||||
| 1 | Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001281) | |||||
| 2 | Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64. | |||||
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