General Information of the Compound
Compound ID
CP0538305
Compound Name
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid 3,5-bis-trifluoromethyl-benzylamide
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Structure
Formula
C25H16F7N3O2
Molecular Weight
523.408
Canonical SMILES
Cn1c(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(-c2ccc(F)cc2)c2cccnc2c1=O
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InChI
InChI=1S/C25H16F7N3O2/c1-35-21(19(14-4-6-17(26)7-5-14)18-3-2-8-33-20(18)23(35)37)22(36)34-12-13-9-15(24(27,28)29)11-16(10-13)25(30,31)32/h2-11H,12H2,1H3,(H,34,36)
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InChIKey
VHEFUYSBNMMOGV-UHFFFAOYSA-N
Physicochemical Property
logP
5.7072
Rotatable Bonds
4
Heavy Atom Count
37
Polar Areas
63.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 10414428
SID: 15432131
ChEMBL ID
CHEMBL104301
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 = 1.1 nM
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