KH-CB19   

GtoPdb Ligand ID: 8055

Synonyms: KH CB19
Compound class: Synthetic organic
Comment: KH-CB19 is an inhibitor of dual specificity CDC-like kinase 1 (CLK1) [1]. It was a preclinical lead compound.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 81.04
Molecular weight 337.04
XLogP 3.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)c1c(C(=CN)C#N)c2c(n1C)c(Cl)c(cc2)Cl
Isomeric SMILES CCOC(=O)c1c(/C(=C\N)/C#N)c2c(n1C)c(Cl)c(cc2)Cl
InChI InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChI Key CXJCGSPAPOTTSF-VURMDHGXSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methylindole-2-carboxylate
Synonyms
KH CB19
Database Links
CAS Registry No. 1354037-26-5
ChEMBL Ligand CHEMBL1236620
DrugBank Ligand DB08691
GtoPdb PubChem SID 249565735
PubChem CID 44237094
RCSB PDB Ligand V25
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SynPHARM 81086 (in complex with CDC like kinase 1)
81087 (in complex with CDC like kinase 3)