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Details

Stereochemistry ACHIRAL
Molecular Formula C45H50ClN7O7S
Molecular Weight 868.439
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of VENETOCLAX

SMILES

CC1(C)CCC(CN2CCN(CC2)C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(NCC5CCOCC5)C(=C4)[N+]([O-])=O)C(OC6=CN=C7NC=CC7=C6)=C3)=C(C1)C8=CC=C(Cl)C=C8

InChI

InChIKey=LQBVNQSMGBZMKD-UHFFFAOYSA-N
InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)

HIDE SMILES / InChI
Molecular Formula C45H50ClN7O7S
Molecular Weight 868.439
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 05:11:34 UTC 2023
Edited
by admin
on Sat Dec 16 05:11:34 UTC 2023
Record UNII
N54AIC43PW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
VENETOCLAX
DASH   INN   USAN   WHO-DD  
USAN   INN  
Official Name English
RG7601
Code English
ABT-199
Code English
venetoclax [INN]
Common Name English
VENCLEXTA
Brand Name English
VENETOCLAX [ORANGE BOOK]
Common Name English
Venetoclax [WHO-DD]
Common Name English
VENETOCLAX [USAN]
Common Name English
4-(4-((2-(4-CHLOROPHENYL)-4,4-DIMETHYLCYCLOHEX-1-EN-1-YL)METHYL)PIPERAZIN-1-YL)-N-((3-NITRO-4-((TETRAHYDRO-2HPYRAN-4-YLMETHYL) AMINO)PHENYL)SULFONYL)-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE
Common Name English
RG-7601
Code English
VENETOCLAX [MI]
Common Name English
BENZAMIDE, 4-(4-((2-(4-CHLOROPHENYL)-4,4-DIMETHYL-1-CYCLOHEXEN-1-YL)METHYL)-1-PIPERAZINYL)-N-((3-NITRO-4-(((TETRAHYDRO-2H-PYRAN-4-YL)METHYL)AMINO)PHENYL)SULFONYL)-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)-
Common Name English
VENETOCLAX [JAN]
Common Name English
4-(4-((2-(4-CHLOROPHENYL)-4,4-DIMETHYLCYCLOHEX-1-EN-1-YL)METHYL)PIPERAZIN-1-YL)-N-((3-NITRO-4-((TETRAHYDRO-2H-PYRAN-4-YLMETHYL)AMINO)PHENYL)SULFONYL)-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE
Systematic Name English
GDC-0199
Code English
Classification Tree Code System Code
FDA ORPHAN DRUG 375612
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
NDF-RT N0000192515
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
FDA ORPHAN DRUG 536116
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
EU-Orphan Drug EU/3/16/1617
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
FDA ORPHAN DRUG 780920
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
FDA ORPHAN DRUG 664118
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
FDA ORPHAN DRUG 423814
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
FDA ORPHAN DRUG 777520
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
NCI_THESAURUS C129824
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
WHO-ATC L01XX52
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
FDA ORPHAN DRUG 689119
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
FDA ORPHAN DRUG 600117
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
FDA ORPHAN DRUG 506815
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
Code System Code Type Description
RXCUI
1747556
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
NCI_THESAURUS
C103147
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
EVMPD
SUB176260
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
PUBCHEM
49846579
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
USAN
AB-76
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
WIKIPEDIA
Venetoclax
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
SMS_ID
100000162440
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
DRUG CENTRAL
5133
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
EPA CompTox
DTXSID30154863
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
FDA UNII
N54AIC43PW
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
CAS
1257044-40-8
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
NDF-RT
N0000009176
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY Increased Cellular Death [PE]
DAILYMED
N54AIC43PW
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
NDF-RT
N0000185503
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY P-Glycoprotein Inhibitors [MoA]
ChEMBL
CHEMBL3137309
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
INN
9925
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
DRUG BANK
DB11581
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
MERCK INDEX
m11932
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
CHEBI
133021
Created by admin on Sat Dec 16 05:11:35 UTC 2023 , Edited by admin on Sat Dec 16 05:11:35 UTC 2023
PRIMARY
Related Record Type Details
Structure of VENETOCLAX
EXCRETED UNCHANGED
AMOUNT EXCRETED
FECAL
APOPTOSIS REGULATOR BCL-2
TARGET -> INHIBITOR
BINDING
Ki
CYTOCHROME P450 3A5
METABOLIC ENZYME -> SUBSTRATE
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> INHIBITOR
IC50
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> SUBSTRATE
EFFLUX RATIO
Structure of Venetoclax C-14
LABELED -> NON-LABELED
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> INHIBITOR
INHIBITOR
IC50
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> SUBSTRATE
EFFLUX RATIO
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
Related Record Type Details
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
METABOLITE INACTIVE -> PARENT
MAJOR
FECAL; PLASMA
Structure of 3-(4-CHLOROPHENYL)-1-METHYL-4-((4-(4-((3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYLCARBAMOYL)-3-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)PHENYL)PIPERAZIN-1-YL)METHYL)CYCLOHEX-3-ENE-1-CARBOXYLIC ACID
METABOLITE -> PARENT
Structure of 4-(4-((2-(4-CHLOROPHENYL)-6-HYDROXY-4,4-DIMETHYL-CYCLOHEXEN-1-YL)METHYL)PIPERAZIN-1-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE
METABOLITE -> PARENT
Structure of 4-(4-((2-(4-CHLOROPHENYL)-4-(HYDROXYMETHYL)-4-METHYL-CYCLOHEXEN-1-YL)METHYL)PIPERAZIN-1-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE
METABOLITE -> PARENT
Structure of 4-AMINO-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE
METABOLITE -> PARENT
Structure of 3-((4-((4-(4-((2-(4-CHLOROPHENYL)-4,4-DIMETHYL-CYCLOHEXEN-1-YL)METHYL)PIPERAZIN-1-YL)-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZOYL)SULFAMOYL)-2-NITRO-ANILINO)METHYL)-5-HYDROXY-PENTANOIC ACID
METABOLITE -> PARENT
Related Record Type Details
Structure of VENETOCLAX
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC
Tmax PHARMACOKINETIC ORAL ADMINISTRATION

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