General Information of the Compound
Compound ID
CP0415935
Compound Name
7-Methyl-8-oxo-5-p-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-dichloro-benzyl)-methyl-amide
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Structure
Formula
C25H21Cl2N3O2
Molecular Weight
466.368
Canonical SMILES
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
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InChI
InChI=1S/C25H21Cl2N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-28-22(20)24(31)30(3)23(21)25(32)29(2)14-16-11-18(26)13-19(27)12-16/h4-13H,14H2,1-3H3
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InChIKey
VPZHHFGGFNADGH-UHFFFAOYSA-N
Physicochemical Property
logP
5.48792
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
55.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 10096063
SID: 15083436
ChEMBL ID
CHEMBL319874
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 = 3.4 nM
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