Details of the Drug

General Information of Drug (ID: DMI5XKC)

Drug Name

DMP-961

Synonyms

DPC-961; (-)-6-Chloro-4(S)-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydro-1H-quinazolin-2-one

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): 0

Molecular Weight (mw)

314.69

Topological Polar Surface Area (xlogp)

3.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H10ClF3N2O
IUPAC Name: (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Canonical SMILES: C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F
InChI: InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m0/s1
InChIKey: JJWJSIAJLBEMEN-ZDUSSCGKSA-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 Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[2], [3]

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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 800011150)
2	Effect of drug substance particle size on the characteristics of granulation manufactured in a high-shear mixer. AAPS PharmSciTech. 2000 December; 1(4): 55-61.
3	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
4	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
5	HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.Nat Struct Mol Biol.2012 Jan 22;19(2):253-9.
6	A peptide inhibitor of HIV-1 reverse transcriptase using alpha,beta-dehydro residues: a structure-based computer model. J Biomol Struct Dyn. 1998 Oct;16(2):347-54.
7	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
8	Quadruple nucleos(t)ide reverse transcriptase inhibitors-only regimen of tenofovir plus zidovudine/lamivudine/abacavir in heavily pre-treated HIV-1 infected patients: salvage therapy or backbone only Curr HIV Res. 2009 May;7(3):320-6.
9	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
10	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.