DPC-963

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C14H9F5N2O
Molecular Weight	316.2261
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DPC-963

Structure Search

SMILES

FC1=CC=C2NC(=O)N[C@@](C#CC3CC3)(C2=C1F)C(F)(F)F

InChI

InChIKey=QCNJQJJFXFJVCX-ZDUSSCGKSA-N

InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)/t13-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C14H9F5N2O
Molecular Weight	316.2261
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

PubMed

PubMed

Title	Date	PubMed
Delineating novel metabolic pathways of DPC 963, a non-nucleoside reverse transcriptase inhibitor, in rats. Characterization of glutathione conjugates of postulated oxirene and benzoquinone imine intermediates by LC/MS and LC/NMR.	2002 Mar	11896687

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:24:58 GMT 2025` Edited by `admin` on `Mon Mar 31 23:24:58 GMT 2025`
Record UNII	XEW2AAG1IS
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DPC-963

Code

English

DMP-963

Preferred Name

English

2(1H)-QUINAZOLINONE, 4-(CYCLOPROPYLETHYNYL)-5,6-DIFLUORO-3,4-DIHYDRO-4-(TRIFLUOROMETHYL)-, (4S)-

Systematic Name

English

(4S)-4-(2-CYCLOPROPYLETHYNYL)-5,6-DIFLUORO-4-(TRIFLUOROMETHYL)-1,3-DIHYDROQUINAZOLIN-2-ONE

Systematic Name

English

(S)-5,6-DIFLUORO-4-(CYCLOPROPYLETHYNYL)-4-(TRIFLUOROMETHYL)-3,4-DIHYDRO-2(1H)-QUINAZOLINONE

Systematic Name

English

DPC 963

Code

English

Code System Code Type Description

PUBCHEM

474121

Created by admin on Mon Mar 31 23:24:58 GMT 2025 , Edited by admin on Mon Mar 31 23:24:58 GMT 2025

PRIMARY

CAS

214287-90-8

Created by admin on Mon Mar 31 23:24:58 GMT 2025 , Edited by admin on Mon Mar 31 23:24:58 GMT 2025

PRIMARY

EPA CompTox

DTXSID80175700

Created by admin on Mon Mar 31 23:24:58 GMT 2025 , Edited by admin on Mon Mar 31 23:24:58 GMT 2025

PRIMARY

FDA UNII

XEW2AAG1IS

Created by admin on Mon Mar 31 23:24:58 GMT 2025 , Edited by admin on Mon Mar 31 23:24:58 GMT 2025

PRIMARY

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					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE


					0UY97CSG1T

CYTOCHROME P450 2B6

METABOLIC ENZYME -> SUBSTRATE


					A3Z87NSO0U

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 POLYMERASE

TARGET -> INHIBITOR

Related Record Type Details


					S14H4U3KED

L-.GAMMA.-GLUTAMYL-S-((4S)-4-(CYCLOPROPYLETHYNYL)-5-FLUORO-1,2,3,4-TETRAHYDRO-6-HYDROXY-2-OXO-4-(TRIFLUOROMETHYL)-8-QUINAZOLINYL)-L-CYSTEINYL-GLYCINE

METABOLITE -> PARENT

Comments:

IN VITRO


					0H1CXX76TU

L-.GAMMA.-GLUTAMYL-S-((1S)-2-(((4R)-5,6-DIFLUORO-1,2,3,4-TETRAHYDRO-2-OXO-4-(TRIFLUOROMETHYL)-4-QUINAZOLINYL)CARBONYL)CYCLOBUTYL)-L-CYSTEINYL-GLYCINE

METABOLITE -> PARENT


					T2TC948JCG

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (4S)-4-(CYCLOPROPYLETHYNYL)-5,6-DIFLUORO-1,2,3,4-TETRAHYDRO-2-OXO-4-(TRIFLUOROMETHYL)-8-QUINAZOLINYL

METABOLITE -> PARENT

Qualification:

URINE


					QI7QG3MJB4

L-.GAMMA.-GLUTAMYL-S-((1R)-2-(((4R)-5,6-DIFLUORO-1,2,3,4-TETRAHYDRO-2-OXO-4-(TRIFLUOROMETHYL)-4-QUINAZOLINYL)CARBONYL)CYCLOBUTYL)-L-CYSTEINYL-GLYCINE

METABOLITE -> PARENT


					S6K9V6UAA6

4-(2-CYCLOPROPYLETHYNYL)-5,6-DIFLUORO-3,4-DIHYDRO-8-HYDROXY-4-(TRIFLUOROMETHYL)-2(1H)-QUINAZOLINONE, (4S)-

METABOLITE -> PARENT

Comments:

IN VITRO


					RZV16A9OON

(4S)-4-(2-CYCLOPROPYLETHYNYL)-5-FLUORO-3,4-DIHYDRO-6-HYDROXY-4-(TRIFLUOROMETHYL)-2(1H)-QUINAZOLINONE

METABOLITE -> PARENT

Comments:

IN VITRO


					8F6OWE6BHP

L-.GAMMA.-GLUTAMYL-S-((4S)-4-(CYCLOPROPYLETHYNYL)-5-FLUORO-1,2,3,4-TETRAHYDRO-6-HYDROXY-2-OXO-4-(TRIFLUOROMETHYL)-7-QUINAZOLINYL)-L-CYSTEINYL-GLYCINE

METABOLITE -> PARENT

Comments:

IN VITRO

Related Record Type Details


					XEW2AAG1IS

DPC-963

ACTIVE MOIETY