General Information of the Compound
Compound ID
CP0408464
Compound Name
(E)-4-[1-methoxyimino-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzonitrile
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Structure
Formula
C20H23N5O
Molecular Weight
349.438
Canonical SMILES
CO\N=C(/CCN1CCN(CC1)c1ccccn1)c1cccc(c1)C#N
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InChI
InChI=1S/C20H23N5O/c1-26-23-19(18-6-4-5-17(15-18)16-21)8-10-24-11-13-25(14-12-24)20-7-2-3-9-22-20/h2-7,9,15H,8,10-14H2,1H3/b23-19+
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InChIKey
LUUFOYDIFHDVPM-FCDQGJHFSA-N
Physicochemical Property
logP
2.51608
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
64.75
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 11256583
SID: 16341993
ChEMBL ID
CHEMBL437493
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 63.7 nM
   TI
   LI
   LO
   TS