OBATOCLAX

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: Parent
UNII: QN4128B52A

Structure
InChI Key RFTSSZJZXOSICM-GRSHGNNSSA-N
Smile COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C
InChI
InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N3O
Molecular Weight 317.39
AlogP 4.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 53.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
300 1110-1110 - 1110 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 5000 -
Other cytosolic protein
500 2900-2900 - 1000-2000 -
Unclassified protein
600 - - 1000 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Small Cell Lung Carcinoma 1 D055752 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 803712-67-6
ChEMBL CHEMBL408194
DrugBank DB12191
FDA SRS QN4128B52A
Guide to Pharmacology 11086
SureChEMBL SCHEMBL631676
ZINC ZINC000029052268
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