4-(7-(4-CHLOROPHENYL)-9,9-DIMETHYL-1,3,4,6,8,10,10A,11A-OCTAHYDROPYRAZINO(2,1-B)(1,3)BENZOXAZIN-2-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C45H48ClN7O8S
Molecular Weight	882.423
Optical Activity	UNSPECIFIED
Defined Stereocenters	0 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4-(7-(4-CHLOROPHENYL)-9,9-DIMETHYL-1,3,4,6,8,10,10A,11A-OCTAHYDROPYRAZINO(2,1-B)(1,3)BENZOXAZIN-2-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE

Structure Search

SMILES

CC1(C)CC2OC3CN(CCN3CC2=C(C1)C4=CC=C(Cl)C=C4)C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(NCC7CCOCC7)C(=C6)[N+]([O-])=O)C(OC8=CN=C9NC=CC9=C8)=C5

InChI

InChIKey=YOPHZZVJJKWTNO-UHFFFAOYSA-N

InChI=1S/C45H48ClN7O8S/c1-45(2)22-36(29-3-5-31(46)6-4-29)37-26-52-16-15-51(27-42(52)61-41(37)23-45)32-7-9-35(40(20-32)60-33-19-30-11-14-47-43(30)49-25-33)44(54)50-62(57,58)34-8-10-38(39(21-34)53(55)56)48-24-28-12-17-59-18-13-28/h3-11,14,19-21,25,28,41-42,48H,12-13,15-18,22-24,26-27H2,1-2H3,(H,47,49)(H,50,54)

HIDE SMILES / InChI

Molecular Formula	C45H48ClN7O8S
Molecular Weight	882.423
Charge	0
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	0 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:58:55 GMT 2023` Edited by `admin` on `Sat Dec 16 13:58:55 GMT 2023`
Record UNII	J0M3UN1DX0
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-(7-(4-CHLOROPHENYL)-9,9-DIMETHYL-1,3,4,6,8,10,10A,11A-OCTAHYDROPYRAZINO(2,1-B)(1,3)BENZOXAZIN-2-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE

Systematic Name

English

VENETOCLAX METABOLITE M27

Common Name

English

VENETOCLAX METABOLITE M-27

Common Name

English

BENZAMIDE, 4-(7-(4-CHLOROPHENYL)-1,3,4,8,9,10,10A,11A-OCTAHYDRO-9,9-DIMETHYL-2H,6H-PYRAZINO(2,1-B)(1,3)BENZOXAZIN-2-YL)-N-((3-NITRO-4-(((TETRAHYDRO-2H-PYRAN-4-YL)METHYL)AMINO)PHENYL)SULFONYL)-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

129896917

Created by admin on Sat Dec 16 13:58:55 GMT 2023 , Edited by admin on Sat Dec 16 13:58:55 GMT 2023

PRIMARY

FDA UNII

J0M3UN1DX0

Created by admin on Sat Dec 16 13:58:55 GMT 2023 , Edited by admin on Sat Dec 16 13:58:55 GMT 2023

PRIMARY

CAS

2097938-69-5

Created by admin on Sat Dec 16 13:58:55 GMT 2023 , Edited by admin on Sat Dec 16 13:58:55 GMT 2023

PRIMARY

EPA CompTox

DTXSID90109809

Created by admin on Sat Dec 16 13:58:55 GMT 2023 , Edited by admin on Sat Dec 16 13:58:55 GMT 2023

PRIMARY

Related Record Type Details


					N54AIC43PW

VENETOCLAX

PARENT -> METABOLITE INACTIVE

Interaction Type:

MAJOR

Qualification:

FECAL; PLASMA

Amount: