Details of the Drug

General Information of Drug (ID: DMALV1W)

Drug Name

AG-1350

Synonyms

LY-316957; LY-316340 (free base); N-[3-[(3aR,6S,7aS)-6-(N-tert-Butylcarbamoyl)octahydrothieno[3,2-c]pyridin-5-yl)-2(R)-hydroxy-1(R)-(phenylsulfanylmethyl)propyl]-3-hydroxy-2-methylbenzamide methanesulfonate

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

667.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C31H45N3O7S3
IUPAC Name: (3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide;methanesulfonic acid
Canonical SMILES: CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCS[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
InChI: InChI=1S/C30H41N3O4S2.CH4O3S/c1-19-22(11-8-12-25(19)34)28(36)31-23(18-39-21-9-6-5-7-10-21)26(35)17-33-16-20-13-14-38-27(20)15-24(33)29(37)32-30(2,3)4;1-5(2,3)4/h5-12,20,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37);1H3,(H,2,3,4)/t20-,23+,24+,26-,27+;/m1./s1
InChIKey: WYCLUAUPFCMDTI-KZMNDDLNSA-N

Cross-matching ID

PubChem CID: 461244
TTD ID: D07PIA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Protease (HIV PR)	TT5FNQT	POL_HV1B1	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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 800004154)
2	Ly316340: A potent HIV-1 protease inhibitor containing a high affinity octahydrothienopyridine hydroxyethylamine isostere. Bioorganic & Medicinal Chemistry Letters Volume 5, Issue 23, 7 December 1995, Pages 2885-2890.