Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00588
|
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| Drug Name |
Abacavir
|
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| Synonyms |
(+/-)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol; (+/-)-Abacavir; (1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol; ABC; Abacavir (INN); Abacavir [INN]; Trizivir; Ziagen; Ziagen (TM)(*Succinate salt*); Ziagen (TN); [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol; {(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
|
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| Drug Type |
Small molecular drug
|
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| Indication | Human immunodeficiency virus infection [ICD11:1C62.Z] | Approved | [1] | |||
| Therapeutic Class |
Anti-HIV Agents
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| Structure |
|
 |
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| 3D MOL | 2D MOL | |||||
| Formula |
C14H18N6O
|
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| Canonical SMILES |
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
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| InChI |
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
|
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| InChIKey |
MCGSCOLBFJQGHM-SCZZXKLOSA-N
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| CAS Number |
CAS 136470-78-5
|
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| Pharmaceutical Properties | Molecular Weight | 286.33 | Topological Polar Surface Area | 102 | ||
| Heavy Atom Count | 21 | Rotatable Bond Count | 4 | |||
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 6 | |||
| XLogP |
0.9
|
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| PubChem CID | ||||||
| PubChem SID |
10298786
,103463308
,104052305
,104625144
,126654052
,128575040
,131298145
,135025044
,136345668
,137006087
,142178555
,14775540
,14799909
,160845918
,160964383
,162011475
,162176802
,163621096
,163686421
,163883088
,164814948
,165235811
,175267614
,175442679
,179149865
,184545024
,186014779
,196109919
,223516662
,223703089
,223704757
,223900945
,226424139
,241033176
,241383802
,26757979
,26757980
,36885172
,46505718
,51091399
,57403623
,603460
,612310
,70504220
,76364492
,7978623
,81092778
,85612588
,92729708
,9826
|
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| ChEBI ID |
ChEBI:2360
|
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | BCRP | Transporter Info | Breast cancer resistance protein | Substrate | [2] | |
| MRP4 | Transporter Info | Multidrug resistance-associated protein 4 | Substrate | [3] | ||
| P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [4] | ||
| References | ||||||
| 1 | Cidofovir was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | QSAR analysis and molecular modeling of ABCG2-specific inhibitors. Adv Drug Deliv Rev. 2009 Jan 31;61(1):34-46. | |||||
| 3 | Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007. | |||||
| 4 | The transport of anti-HIV drugs across blood-CNS interfaces: summary of current knowledge and recommendations for further research. Antiviral Res. 2009 May;82(2):A99-109. | |||||
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