Details of the Drug

General Information of Drug (ID: DMSOB3U)

Drug Name
KH-CB19
Synonyms KH CB19
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 338.2
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H13Cl2N3O2
IUPAC Name
ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methylindole-2-carboxylate
Canonical SMILES
CCOC(=O)C1=C(C2=C(N1C)C(=C(C=C2)Cl)Cl)/C(=C\\N)/C#N
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-
InChIKey
CXJCGSPAPOTTSF-VURMDHGXSA-N
Cross-matching ID
PubChem CID
44237094
ChEBI ID
CHEMBL1236620
TTD ID
D00BAJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CDC-like kinase 1 (CLK1) TTE6YDG CLK1_HUMAN Inhibitor [2]
CDC-like kinase 3 (CLK3) TTQPE1U CLK3_HUMAN Inhibitor [2]
Dual-specificity tyrosine-phosphorylation regulated kinase 1A (DYRK1A) TTSBVFO DYR1A_HUMAN Inhibitor [2]
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References

1 Liver X receptors as regulators of macrophage inflammatory and metabolic pathways. Biochim Biophys Acta. 2011 Aug;1812(8):982-94.
2 Specific CLK inhibitors from a novel chemotype for regulation of alternative splicing. Chem Biol. 2011 Jan 28;18(1):67-76.