vodobatinib   Click here for help

GtoPdb Ligand ID: 11191

Synonyms: SCO-088 | SCO088 | SUN-K706 | SUNK706
Compound class: Synthetic organic
Comment: The chemical structure submitted to the WHO for the INN vodobatinib is identical to that of Sun Pharma's Bcr-Abl1 inhibitor SCO-088 (SUN-K706, or simply K0706), via a PubChem structure match. SCO-088 is a third generation Bcr-Abl1 tyrosine kinase inhibitor that was developed to combat treatment resistant chronic myeloid leukemia (CML) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 71.09
Molecular weight 453.12
XLogP 7.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc(c(c1)C#Cc1cnc2c(c1)cccc2)C)NNC(=O)c1c(C)cccc1Cl
Isomeric SMILES O=C(c1ccc(c(c1)C#Cc1cnc2c(c1)cccc2)C)NNC(=O)c1c(C)cccc1Cl
InChI InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
InChI Key ZQOBVMHBVWNVBG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
International Nonproprietary Names Click here for help
INN number INN
11506 vodobatinib
Synonyms Click here for help
SCO-088 | SCO088 | SUN-K706 | SUNK706
Database Links Click here for help
CAS Registry No. 1388803-90-4 (source: WHO INN record)
ChEMBL Ligand CHEMBL4130229
GtoPdb PubChem SID 434122251
PubChem CID 89884852
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