VENETOCLAX

Search structure
Trade Names:
Synonyms:
Status: Approved (2016)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01XX52
UNII: N54AIC43PW

Structure
InChI Key LQBVNQSMGBZMKD-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Apoptosis regulator Bcl-2 inhibitor
Primary Target
BCL2 apoptosis regulator
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 1770 - - -
Enzyme Oxidoreductase
- 1290-1570 - - 97.2
Enzyme Transferase
- - - - 18.84-21.72
Epigenetic regulator Writer Protein methyltransferase SET domain
- 1300-1300 - - -
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
3 0.24-230 0.39-705 1-48 -
Other cytosolic protein
- 55 55 245-245 -
Unclassified protein
- - - 3748 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Myelodysplastic Syndromes 3 D009190 ClinicalTrials
Multiple Myeloma 3 D009101 ClinicalTrials
Leukemia, Myeloid 3 D007951 ClinicalTrials
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Lymphoma, Mantle-Cell 3 D020522 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 2 D054198 ClinicalTrials
Hematologic Neoplasms 2 D019337 ClinicalTrials
Lymphoma, Non-Hodgkin 2 D008228 ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 2 D015464 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 2 D016403 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Leukemia, Biphenotypic, Acute 2 D015456 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Precursor T-Cell Lymphoblastic Leukemia-Lymphoma 2 D054218 ClinicalTrials
Lymphoma, Follicular 2 D008224 ClinicalTrials
Lymphoma, Large-Cell, Anaplastic 2 D017728 ClinicalTrials
Leukemia, Biphenotypic, Acute 2 D015456 ClinicalTrials
Leukemia, Biphenotypic, Acute 2 D015456 ClinicalTrials
Myeloproliferative Disorders 2 D009196 ClinicalTrials
Leukemia, Lymphoid 2 D007945 ClinicalTrials
Leukemia, Monocytic, Acute 2 D007948 ClinicalTrials
Leukemia, Promyelocytic, Acute 2 D015473 ClinicalTrials
Blastic Plasmacytoid Dendritic Cell Neoplasm 2 D000099067 ClinicalTrials
Lymphoma, B-Cell, Marginal Zone 2 D018442 ClinicalTrials
Amyloidosis 2 D000686 ClinicalTrials
Waldenstrom Macroglobulinemia 2 D008258 ClinicalTrials
Leukemia, Prolymphocytic, T-Cell 2 D015461 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 2 D054198 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Lymphoma, Follicular 2 D008224 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Leukemia, Myelomonocytic, Chronic 1 D015477 ClinicalTrials
Burkitt Lymphoma 1 D002051 ClinicalTrials
Prostatic Neoplasms 1 D011471 ClinicalTrials
Leukemia, Prolymphocytic 1 D015463 ClinicalTrials
Lymphohistiocytosis, Hemophagocytic 1 D051359 ClinicalTrials
Idiopathic Pulmonary Fibrosis 1 D054990 ClinicalTrials
Amyloidosis, Familial 1 D028226 ClinicalTrials
HIV Infections 1 D015658 ClinicalTrials
Small Cell Lung Carcinoma 1 D055752 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Lymphoma, T-Cell, Cutaneous 1 D016410 ClinicalTrials

Related Entries

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
14.32
Investigations
10.36
Blood and lymphatic system disorders
9.28
Infections and infestations
9.1
Respiratory, thoracic and mediastinal disorders
7.41
Gastrointestinal disorders
6.78
Injury, poisoning and procedural complications
5.75
Nervous system disorders
5.0
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
4.7
Vascular disorders
4.34
Cardiac disorders
4.22
Metabolism and nutrition disorders
3.91
Musculoskeletal and connective tissue disorders
3.22
Skin and subcutaneous tissue disorders
2.87

Cross References

Resources Reference
CAS NUMBER 1257044-40-8
ChEBI 133021
ChEMBL CHEMBL3137309
DrugBank DB11581
DrugCentral 5133
EPA CompTox DTXSID30154863
FDA SRS N54AIC43PW
Guide to Pharmacology 8318
PDB LBM
PharmGKB PA166153473
PubChem 49846579
SureChEMBL SCHEMBL523816
ZINC ZINC000150338755
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