Details of the Drug

General Information of Drug (ID: DM2OHVJ)

Drug Name

N-(4-Phenylthiazol-2-yl)isonicotinamide

Synonyms

N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide; CHEMBL482012; 5245-66-9; N-(4-Phenylthiazol-2-yl)isonicotinamide; BAS 03572091; AC1Q5OBS; AC1LG7OX; CBMicro_015073; n-(4-phenyl-1,3-thiazol-2-yl)isonicotinamide; Cambridge id 5245669; Oprea1_303023; Oprea1_553111; SCHEMBL17107144; CTK4J5937; DTXSID30355050; MolPort-001-992-732; ZINC290573; STK483947; BDBM50255300; AKOS000569765; MCULE-9247268363; BIM-0015234.P001; N-(4-Phenyl-thiazol-2-yl)-isonicotinamide; ST50017829; N~4~-(4-phenyl-1,3-thiazol-2-yl)isonicotinamide; Z27772062

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): 0

Molecular Weight (mw)

281.3

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H11N3OS
IUPAC Name: N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
Canonical SMILES: C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=NC=C3
InChI: InChI=1S/C15H11N3OS/c19-14(12-6-8-16-9-7-12)18-15-17-13(10-20-15)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)
InChIKey: PUUUVNHZQJNJSV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 790259
CAS Number: 5245-66-9
TTD ID: D00WMC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Design, synthesis, and cytoprotective effect of 2-aminothiazole analogues as potent poly(ADP-ribose) polymerase-1 inhibitors. J Med Chem. 2009 Feb 12;52(3):718-25.