General Information of the Compound
Compound ID
CP0052175
Compound Name
(S)-2-[3-(2,6-Diisopropyl-phenyl)-ureido]-3-(1H-indol-3-yl)-2-methyl-N-(1-pyridin-2-yl-cyclohexylmethyl)-propionamide
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Synonyms
PD 165929
PD-165929
PD165929
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Structure
Formula
C37H47N5O2
Molecular Weight
593.816
Canonical SMILES
CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(CCCCC1)c1ccccn1
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InChI
InChI=1S/C37H47N5O2/c1-25(2)28-15-13-16-29(26(3)4)33(28)41-35(44)42-36(5,22-27-23-39-31-17-8-7-14-30(27)31)34(43)40-24-37(19-10-6-11-20-37)32-18-9-12-21-38-32/h7-9,12-18,21,23,25-26,39H,6,10-11,19-20,22,24H2,1-5H3,(H,40,43)(H2,41,42,44)/t36-/m0/s1
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InChIKey
RVCSRPVACXMJEL-BHVANESWSA-N
Physicochemical Property
logP
7.9509
Rotatable Bonds
10
Heavy Atom Count
44
Polar Areas
98.91
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
Complexity
44

"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: 5311352
SID: 14838293
ChEMBL ID
CHEMBL86828
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
Biochemical Assays
1 Ki > 10000 nM
Protein ID: PT02963, Neuromedin-B receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 350 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 6.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6.3 nM
Clinical Information about the Compound
Drug 1 ( PD 165929 )
Drug Name PD 165929