General Information of the Compound
Compound ID
CP0536516
Compound Name
1-(2-Chloro-benzyl)-3-[4-(4-fluoro-phenyl)-2-methyl-1-oxo-1,2-dihydro-isoquinolin-3-yl]-1-methyl-urea
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Structure
Formula
C25H21ClFN3O2
Molecular Weight
449.913
Canonical SMILES
CN(Cc1ccccc1Cl)C(=O)Nc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C
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InChI
InChI=1S/C25H21ClFN3O2/c1-29(15-17-7-3-6-10-21(17)26)25(32)28-23-22(16-11-13-18(27)14-12-16)19-8-4-5-9-20(19)24(31)30(23)2/h3-14H,15H2,1-2H3,(H,28,32)
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InChIKey
JZDPXZLJGCVRBD-UHFFFAOYSA-N
Physicochemical Property
logP
5.6619
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
54.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 10253192
SID: 15256534
ChEMBL ID
CHEMBL104654
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 = 480 nM
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