General Information of the Compound
Compound ID
CP0498256
Compound Name
1-Methyl-1-phenethyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
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Structure
Formula
C28H29N3O2
Molecular Weight
439.559
Canonical SMILES
CN(CCc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
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InChI
InChI=1S/C28H29N3O2/c1-19-17-23-24(18-20(19)2)27(32)31(4)26(25(23)22-13-9-6-10-14-22)29-28(33)30(3)16-15-21-11-7-5-8-12-21/h5-14,17-18H,15-16H2,1-4H3,(H,29,33)
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InChIKey
KXDFNFPRYVPCBY-UHFFFAOYSA-N
Physicochemical Property
logP
5.52874
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
54.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 10071902
SID: 15057291
ChEMBL ID
CHEMBL321979
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 = 3600 nM
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