Details of the Drug

General Information of Drug (ID: DMQHAIK)

Drug Name
PMID21627121C2
Synonyms GTPL8149; BDBM50418829
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) 286.71
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H11ClN2O2
IUPAC Name
(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Canonical SMILES
C1=CNC(=C1)/C=C\\2/C3=C(C=CC(=C3)C(=O)CCl)NC2=O
InChI
InChI=1S/C15H11ClN2O2/c16-8-14(19)9-3-4-13-11(6-9)12(15(20)18-13)7-10-2-1-5-17-10/h1-7,17H,8H2,(H,18,20)/b12-7-
InChIKey
SEPHEVMRHYRRLS-GHXNOFRVSA-N
Cross-matching ID
PubChem CID
16662746
TTD ID
D0C3KE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NIMA-related kinase 2 (NEK2) TT3VZ24 NEK2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Irreversible Nek2 kinase inhibitors with cellular activity. J Med Chem. 2011 Jun 23;54(12):4133-46.