NAVITOCLAX

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: XKJ5VVK2WD

Structure
InChI Key JLYAXFNOILIKPP-KXQOOQHDSA-N
Smile CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChI
InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H55ClF3N5O6S3
Molecular Weight 974.63
AlogP 8.83
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 128.36
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 65.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Apoptosis regulator Bcl-2 inhibitor PubMed PubMed
Primary Target
BCL2 apoptosis regulator
Bcl-2-like 1
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 800-1330 - - 90
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
- 3-60 21-1803 0-48 -
Other cytosolic protein
- 500 - 245 -
Unclassified protein
- 4 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Primary Myelofibrosis 3 D055728 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 2 D016403 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 2 D015451 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 1 D054198 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 1 D054198 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Small Cell Lung Carcinoma 1 D055752 ClinicalTrials
Hematologic Neoplasms 1 D019337 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Myeloproliferative Disorders 1 D009196 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 923564-51-6
ChEBI 131174
ChEMBL CHEMBL443684
DrugBank DB12340
EPA CompTox DTXSID2042640
FDA SRS XKJ5VVK2WD
Guide to Pharmacology 8319
PDB 1XJ
PubChem 24978538
SureChEMBL SCHEMBL522847
ZINC ZINC000150338726
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