VENETOCLAX

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01XX52
UNII N54AIC43PW
EPA CompTox DTXSID30154863

Structure

InChI Key LQBVNQSMGBZMKD-UHFFFAOYSA-N
Smiles CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChI
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H50ClN7O7S
Molecular Weight 868.46
AlogP 8.66
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 172.03
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 61.0

Pharmacology

Mechanism of Action Action Reference
Apoptosis regulator Bcl-2 inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 97.2
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
3 1-230 3.1-705 0.018-48 -
Other cytosolic protein
- - - 245 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3-850 1-330 3.1-705 0.018-245 97.2

Target Conservation

Protein: Apoptosis regulator Bcl-2
Description: Apoptosis regulator Bcl-2
Organism : Homo sapiens
P10415 ENSG00000171791

Cross References

Resources Reference
ChEBI 133021
ChEMBL CHEMBL3137309
DrugBank DB11581
DrugCentral 5133
FDA SRS N54AIC43PW
Guide to Pharmacology 8318
PDB LBM
PharmGKB PA166153473
PubChem 49846579
SureChEMBL SCHEMBL523816
ZINC ZINC000150338755
CONTENTS