3IN

N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE


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Chemical Component Summary

NameN-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
Identifiers(1S,2S)-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R,5S)-2-hydroxy-5-methyl-cyclopentyl]amino]-5-oxo-4-(phenylmethyl)pentyl]piperazine-2-carboxamide
FormulaC37 H55 Cl N8 O5
Molecular Weight727.336
TypeNON-POLYMER
Isomeric SMILESC[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)C[C@@H](C[N@@]3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)O)O
InChIInChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1
InChIKeySQZXWXXIPWXBCL-CYTJBAGBSA-N

Chemical Details

Formal Charge0
Atom Count106
Chiral Atom Count6
Bond Count110
Aromatic Bond Count12

Drug Info: DrugBank

DrugBank IDDB02785 
Name(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca rboxamide
Groups experimental
Synonyms(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca rboxamide

Drug Targets

NameTarget SequencePharmacological ActionActions
Gag-Pol polyproteinMGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 444756