General Information of the Compound
Compound ID
CP0471803
Compound Name
2-[3-(2,6-Diisopropyl-phenyl)-ureido]-3-(1H-indol-3-yl)-2-methyl-N-phenethyl-propionamide
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Structure
Formula
C33H40N4O2
Molecular Weight
524.709
Canonical SMILES
CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
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InChI
InChI=1S/C33H40N4O2/c1-22(2)26-15-11-16-27(23(3)4)30(26)36-32(39)37-33(5,20-25-21-35-29-17-10-9-14-28(25)29)31(38)34-19-18-24-12-7-6-8-13-24/h6-17,21-23,35H,18-20H2,1-5H3,(H,34,38)(H2,36,37,39)
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InChIKey
DKSHYYFVJZOTGL-UHFFFAOYSA-N
Physicochemical Property
logP
6.8965
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
86.02
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
2
Complexity
39

"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: 44322126
ChEMBL ID
CHEMBL313829
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: PT02814, Gastrin-releasing peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02963, Neuromedin-B receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 450 nM
   TI
   LI
   LO
   TS