Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 00:53:12 UTC |
---|
Update Date | 2021-09-26 22:57:38 UTC |
---|
HMDB ID | HMDB0247760 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Venetoclax |
---|
Description | Venetoclax, also known as ABT 199 or GDC 0199, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Venetoclax. This compound has been identified in human blood as reported by (PMID: 31557052 ). Venetoclax is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Venetoclax is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1 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) |
---|
Synonyms | Value | Source |
---|
ABT 199 | ChEBI | ABT-199 | ChEBI | ABT199 | ChEBI | GDC 0199 | ChEBI | Venclexta | ChEBI | 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 | HMDB | Venetoclax | MeSH |
|
---|
Chemical Formula | C45H50ClN7O7S |
---|
Average Molecular Weight | 868.45 |
---|
Monoisotopic Molecular Weight | 867.3180959 |
---|
IUPAC Name | 4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzenesulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide |
---|
Traditional Name | 4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-{3-nitro-4-[(oxan-4-ylmethyl)amino]benzenesulfonyl}-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1 |
---|
InChI Identifier | 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) |
---|
InChI Key | LQBVNQSMGBZMKD-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Diazinanes |
---|
Sub Class | Piperazines |
---|
Direct Parent | Phenylpiperazines |
---|
Alternative Parents | |
---|
Substituents | - Phenylpiperazine
- N-arylpiperazine
- Diaryl ether
- Aminobenzenesulfonamide
- Benzenesulfonamide
- Aminobenzoic acid or derivatives
- Benzenesulfonyl group
- Pyrrolopyridine
- Nitrobenzene
- Benzoic acid or derivatives
- Phenol ether
- Tertiary aliphatic/aromatic amine
- Phenoxy compound
- Phenylalkylamine
- Aniline or substituted anilines
- Dialkylarylamine
- Benzoyl
- Nitroaromatic compound
- Secondary aliphatic/aromatic amine
- Halobenzene
- N-alkylpiperazine
- Chlorobenzene
- Benzenoid
- Aryl halide
- Monocyclic benzene moiety
- Aryl chloride
- Oxane
- Pyridine
- Aminosulfonyl compound
- Sulfonyl
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Pyrrole
- Amino acid or derivatives
- C-nitro compound
- Organic nitro compound
- Tertiary amine
- Tertiary aliphatic amine
- Oxacycle
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid derivative
- Allyl-type 1,3-dipolar organic compound
- Dialkyl ether
- Ether
- Secondary amine
- Organic oxoazanium
- Organic oxide
- Organopnictogen compound
- Hydrocarbon derivative
- Organic zwitterion
- Amine
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organohalogen compound
- Organic oxygen compound
- Organochloride
- Organonitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|