Details of the Drug

General Information of Drug (ID: DMLG7QB)

Drug Name
Mozenavir
Synonyms DMP-450; Mozenavir mesilate; XM-412 (free base); (4R,5S,6S,7R)-1,3-Bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxyhexahydro-1,3-diazepin-2-one dimethanesulfonate
Indication
Disease Entry ICD 11 Status REF
Human immunodeficiency virus infection 1C62 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 536.7
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H36N4O3
IUPAC Name
(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Canonical SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
InChIKey
KYRSNWPSSXSNEP-ZRTHHSRSSA-N
Cross-matching ID
PubChem CID
154044
CAS Number
91-92-5
UNII
64OO8946ER
DrugBank ID
DB02102
TTD ID
D0E4FG

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 800004305)
2 Improved cyclic urea inhibitors of the HIV-1 protease: synthesis, potency, resistance profile, human pharmacokinetics and X-ray crystal structure of DMP 450. Chem Biol. 1996 Apr;3(4):301-14.