NAVITOCLAX

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Synonyms
Status
Molecule Category Free-form
UNII XKJ5VVK2WD
EPA CompTox DTXSID2042640

Structure

InChI Key JLYAXFNOILIKPP-KXQOOQHDSA-N
Smiles 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

Mechanism of Action Action Reference
Apoptosis regulator Bcl-2 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 800 - - 90.1
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
- 2-60 0.65-20.6 0.044-48 -
Other cytosolic protein
- 70-500 - 245-550 -
Unclassified protein
- 4.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
14-303 2-800 0.65-30.6 0.044-550 90.1
Mus musculus
4.2-83 - - - -

Target Conservation

Protein: Apoptosis regulator Bcl-2
Description: Apoptosis regulator Bcl-2
Organism : Homo sapiens
P10415 ENSG00000171791
Protein: Apoptosis regulator Bcl-X
Description: Bcl-2-like protein 1
Organism : Homo sapiens
Q07817 ENSG00000171552
Protein: Apoptosis regulator Bcl-W
Description: Bcl-2-like protein 2
Organism : Homo sapiens
Q92843 ENSG00000129473

Cross References

Resources Reference
ChEBI 131174
ChEMBL CHEMBL443684
DrugBank DB12340
FDA SRS XKJ5VVK2WD
Guide to Pharmacology 8319
PDB 1XJ
PubChem 24978538
SureChEMBL SCHEMBL522847
ZINC ZINC000150338726
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