Cdk1 inhibitor   Click here for help

GtoPdb Ligand ID: 5944

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 44.89
Molecular weight 294.06
XLogP 3.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1Nc2c(C1=Cc1c(Cl)[nH]c3c1cccc3)cccc2
Isomeric SMILES O=C1Nc2c(/C/1=C\c1c(Cl)[nH]c3c1cccc3)cccc2
InChI InChI=1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)/b13-9+
InChI Key QJKBRWSJWQVKLY-UKTHLTGXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-2,3-dihydro-1H-indol-2-one
Database Links Click here for help
CAS Registry No. 220749-41-7
ChEMBL Ligand CHEMBL261425
GtoPdb PubChem SID 178102567
PubChem CID 5472558
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