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]
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
PubChem CID
470551
CAS Number
188978-02-1
TTD ID
D0U8AR

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]
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.