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]
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
ChEBI ID
CHEMBL200381
CAS Number
871307-18-5
TTD ID
D06KSF
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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]
Molecular Interaction Atlas (MIA) 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.