General Information of the Compound
Compound ID
CP0573392
Compound Name
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]anilino]-4-oxobutanoic acid
    Show/Hide
Structure
Formula
C23H28N2O3
Molecular Weight
380.488
Canonical SMILES
C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(NC(=O)CCC(O)=O)cc1
    Show/Hide
InChI
InChI=1S/C23H28N2O3/c1-17-3-2-15-25(17)16-14-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24-22(26)12-13-23(27)28/h4-11,17H,2-3,12-16H2,1H3,(H,24,26)(H,27,28)/t17-/m1/s1
    Show/Hide
InChIKey
VTPFUUDSFBQYDB-QGZVFWFLSA-N
Physicochemical Property
logP
4.1837
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
69.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118737704
ChEMBL ID
CHEMBL3427244
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 = 2.5 nM
   TI
   LI
   LO
   TS