Details of the Drug

General Information of Drug (ID: DM412S9)

Drug Name

DMP-851

Synonyms

XQ-443; (4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-4,7-dibenzyl-3-butyl-5,6-dihydroxyperhydro-1,3-diazepin-2-one

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

527.7

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C31H37N5O3
IUPAC Name: (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazepan-2-one
Canonical SMILES: CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI: InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
InChIKey: CGEJBZXGNPASAG-GKQHHHCTSA-N

Cross-matching ID

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)

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 800008536)
2	Design and selection of DMP 850 and DMP 851: the next generation of cyclic urea HIV protease inhibitors. Chem Biol. 1998 Oct;5(10):597-608.