General Information of the Compound
Compound ID
CP0483318
Compound Name
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid
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Structure
Formula
C23H29NO2
Molecular Weight
351.49
Canonical SMILES
C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(CCCC(O)=O)cc1
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InChI
InChI=1S/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-9-13-22(14-10-20)21-11-7-19(8-12-21)5-2-6-23(25)26/h7-14,18H,2-6,15-17H2,1H3,(H,25,26)/t18-/m1/s1
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InChIKey
NWARXTXDBNSWOA-GOSISDBHSA-N
Physicochemical Property
logP
4.7877
Rotatable Bonds
8
Heavy Atom Count
26
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 78321360
ChEMBL ID
CHEMBL3427245
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.97 nM
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