General Information of the Compound
Compound ID
CP0375946
Compound Name
1-Benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
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Structure
Formula
C25H23N3O2
Molecular Weight
397.478
Canonical SMILES
CN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2ccccc2c(=O)n1C
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InChI
InChI=1S/C25H23N3O2/c1-27(17-18-11-5-3-6-12-18)25(30)26-23-22(19-13-7-4-8-14-19)20-15-9-10-16-21(20)24(29)28(23)2/h3-16H,17H2,1-2H3,(H,26,30)
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InChIKey
LJBCIXPCSZGZAS-UHFFFAOYSA-N
Physicochemical Property
logP
4.8694
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
54.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 10363425
SID: 15376824
ChEMBL ID
CHEMBL421591
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 = 110 nM
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