Details of the Drug

General Information of Drug (ID: DMRI7YB)

Drug Name

AG-1284

Synonyms

Enantiomer of AG1284; 2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxy-butyl]-N-(2-hydroxyethyl)-5-methyl-N-(1-methyl-1-phenyl-ethyl)benzamide; N-(1-Ethylcyclopentyl)-N-(2-hydroxyethyl)-2-[3(R or S)-hydroxy-4-[2-[(2-hydroxyethyl)(1-methyl-1-phenylethyl)carbamoyl]-4-methylphenyl]butyl]benzamide; AG-1284; AC1LA3JC; Tertiary Amide deriv. 42cb; CHEMBL328435; BDBM9664; ag12-84; AG1284

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): 3

Molecular Weight (mw)

628.8

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C39H52N2O5
IUPAC Name: 2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-N-(2-hydroxyethyl)-5-methyl-N-(2-phenylpropan-2-yl)benzamide
Canonical SMILES: CCC1(CCCC1)N(CCO)C(=O)C2=CC=CC=C2CCC(CC3=C(C=C(C=C3)C)C(=O)N(CCO)C(C)(C)C4=CC=CC=C4)O
InChI: InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3
InChIKey: MBNPLZRTGOAFGX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 461066
TTD ID: D0GM4S

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	Modulator	[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 800005055)
2	Exploring the energy landscapes of molecular recognition by a genetic algorithm: analysis of the requirements for robust docking of HIV-1 protease and FKBP-12 complexes. Proteins. 1996 Jul;25(3):342-53.