General Information of the Compound
Compound ID
CP0015837
Compound Name
4-(3-chloro-4-fluorophenylamino)-6-(pyridin-3-ylmethylamino)-1,7-naphthyridine-3-carbonitrile
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Synonyms
4-((3-Chloro-4-fluorophenyl)amino)-6-((pyridin-3-ylmethyl)amino)-1,7-naphthyridine-3-carbonitrile
4-(3-Chloro-4-fluorophenylamino)-6-(pyridin-3-yl-methylamino)-3-cyano-[1,7]-naphthyridine
4-[(3-CHLORO-4-FLUOROPHENYL)AMINO]-6-[(3-PYRIDINYLMETHYL)AMINO]-1,7-NAPHTHYRIDINE-3-CARBONITRILE
4-[(3-chloro-4-fluorophenyl)amino]-6-[(pyridin-3-ylmethyl)amino]-1,7-naphthyridine-3-carbonitrile
871307-18-5
CHEMBL200381
K00599a
Tpl2 Kinase Inhibitor
Tpl2 kinase inhibitor
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Structure
Formula
C21H14ClFN6
Molecular Weight
404.836
Canonical SMILES
Fc1ccc(Nc2c(cnc3cnc(NCc4cccnc4)cc23)C#N)cc1Cl
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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)
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InChIKey
NMEUKWOOQOHUNA-UHFFFAOYSA-N
Physicochemical Property
logP
5.04468
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
86.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9549300
SID: 16779818
ChEMBL ID
CHEMBL200381
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00922, Epidermal growth factor receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 < 5000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Tpl2 kinase inhibitor )
Drug Name Tpl2 kinase inhibitor
Target(s)
Cot oncogene messenger RNA (MAP3K8 mRNA)
 Target Info 
Inhibitor