General Information of the Compound
Compound ID
CP0440148
Compound Name
4'-(2-(5-butyl-1H-imidazol-2-yl)-3-methylbutyl)biphenyl-2-carboxylic acid
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Structure
Formula
C25H30N2O2
Molecular Weight
390.527
Canonical SMILES
CCCCc1cnc([nH]1)C(Cc1ccc(cc1)-c1ccccc1C(O)=O)C(C)C
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InChI
InChI=1S/C25H30N2O2/c1-4-5-8-20-16-26-24(27-20)23(17(2)3)15-18-11-13-19(14-12-18)21-9-6-7-10-22(21)25(28)29/h6-7,9-14,16-17,23H,4-5,8,15H2,1-3H3,(H,26,27)(H,28,29)
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InChIKey
FGLQQIPVIQVKNL-UHFFFAOYSA-N
Physicochemical Property
logP
6.0998
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
65.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
29

"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: 46882057
ChEMBL ID
CHEMBL1079696
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: PT05422, Bombesin receptor subtype-3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000866 HEK293 AequoScreen Homo sapiens (Human)  1
1
EC50 = 2240 nM
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   LI
   LO
   TS
Protein ID: PT01996, Bombesin receptor subtype-3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000866 HEK293 AequoScreen Homo sapiens (Human)  1
1
EC50 = 4618 nM
   TI
   LI
   LO
   TS