Details of the Drug

General Information of Drug (ID: DMM8AY5)

Drug Name
4-(3H-indol-4-ylamino)-5-styrylnicotinonitrile
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 336.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H16N4
IUPAC Name
4-(1H-indol-4-ylamino)-5-[(E)-2-phenylethenyl]pyridine-3-carbonitrile
Canonical SMILES
C1=CC=C(C=C1)/C=C/C2=CN=CC(=C2NC3=CC=CC4=C3C=CN4)C#N
InChI
InChI=1S/C22H16N4/c23-13-18-15-24-14-17(10-9-16-5-2-1-3-6-16)22(18)26-21-8-4-7-20-19(21)11-12-25-20/h1-12,14-15,25H,(H,24,26)/b10-9+
InChIKey
HETWGNHMXYNQPB-MDZDMXLPSA-N
Cross-matching ID
PubChem CID
68447853
TTD ID
D0W1FM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PKC-theta messenger RNA (PRKCQ mRNA) TT1MS7X KPCT_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 First generation 5-vinyl-3-pyridinecarbonitrile PKCtheta inhibitors. Bioorg Med Chem Lett. 2009 Oct 15;19(20):5829-32.