General Information of the Compound
Compound ID
CP0911438
Compound Name
(Z)-3-(4-(dimethylamino)phenyl)-3-phenyl-1-(pyridin-4-yl)propan-1-one oxime
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Structure
Formula
C22H23N3O
Molecular Weight
345.446
Canonical SMILES
CN(C)c1ccc(C(C/C(=N/O)c2ccncc2)c2ccccc2)cc1
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InChI
InChI=1S/C22H23N3O/c1-25(2)20-10-8-18(9-11-20)21(17-6-4-3-5-7-17)16-22(24-26)19-12-14-23-15-13-19/h3-15,21,26H,16H2,1-2H3/b24-22-
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InChIKey
YOTOLLDMPKUKJI-GYHWCHFESA-N
Physicochemical Property
logP
4.5481
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
48.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 136166900
ChEMBL ID
CHEMBL2407938
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: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 270 nM
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