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]
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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

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]

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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.