Details of the Drug

General Information of Drug (ID: DMHATCZ)

Drug Name

Tpl2 kinase inhibitor

Synonyms

Tpl2 Kinase Inhibitor; 871307-18-5; 4-((3-Chloro-4-fluorophenyl)amino)-6-((pyridin-3-ylmethyl)amino)-1,7-naphthyridine-3-carbonitrile; CHEMBL200381; 4-[(3-CHLORO-4-FLUOROPHENYL)AMINO]-6-[(3-PYRIDINYLMETHYL)AMINO]-1,7-NAPHTHYRIDINE-3-CARBONITRILE; 4-(3-Chloro-4-fluorophenylamino)-6-(pyridin-3-yl-methylamino)-3-cyano-[1,7]-naphthyridine; K00599a; 4-[(3-chloro-4-fluorophenyl)amino]-6-[(pyridin-3-ylmethyl)amino]-1,7-naphthyridine-3-carbonitrile

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

404.8

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H14ClFN6
IUPAC Name: 4-(3-chloro-4-fluoroanilino)-6-(pyridin-3-ylmethylamino)-1,7-naphthyridine-3-carbonitrile
Canonical SMILES: C1=CC(=CN=C1)CNC2=NC=C3C(=C2)C(=C(C=N3)C#N)NC4=CC(=C(C=C4)F)Cl
InChI: InChI=1S/C21H14ClFN6/c22-17-6-15(3-4-18(17)23)29-21-14(8-24)11-26-19-12-28-20(7-16(19)21)27-10-13-2-1-5-25-9-13/h1-7,9,11-12H,10H2,(H,26,29)(H,27,28)
InChIKey: NMEUKWOOQOHUNA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9549300
CAS Number: 871307-18-5
TTD ID: D06KSF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cot oncogene messenger RNA (MAP3K8 mRNA)	TTGECUM	M3K8_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6051).
2	Inhibition of Tpl2 kinase and TNF-alpha production with 1,7-naphthyridine-3-carbonitriles: synthesis and structure-activity relationships. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5288-92.