Details of the Drug

General Information of Drug (ID: DMKZ3PW)

Drug Name

BMS-186318

Synonyms

BMS-186318; BMS 186318; 161302-40-5; 12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(2-(4-morpholinyl)-2-oxoethoxy)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S,4R,8R,9S)-; BMS-186318 analog 19; 12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-[[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]methyl]-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S,4R,8R,9S)-; tert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

686.8

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C36H54N4O9
IUPAC Name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCC(=O)N3CCOCC3)NC(=O)OC(C)(C)C)O)O
InChI: InChI=1S/C36H54N4O9/c1-35(2,3)48-33(44)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-34(45)49-36(4,5)6)21-26-12-14-27(15-13-26)47-24-32(43)40-16-18-46-19-17-40/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,44)(H,39,45)/t28-,29-,30+,31+/m0/s1
InChIKey: OQHZMGOXOOOFEE-SYQUUIDJSA-N

Cross-matching ID

PubChem CID: 65024
CAS Number: 161302-40-5
TTD ID: D01RCC

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 800004898)
2	Determination of BMS-186318 in dog, rat and monkey plasma by liquid chromatography-ionspray mass spectrometry. J Pharm Biomed Anal. 1995 Dec;14(1-2):43-8.