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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Search Google for chemical match using the InChIKey ZQOBVMHBVWNVBG-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey ZQOBVMHBVWNVBG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZQOBVMHBVWNVBG-UHFFFAOYSA-N