General Information of the Compound
Compound ID
CP0262404
Compound Name
cyclopropyl-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanone
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Structure
Formula
C23H28N2O2
Molecular Weight
364.489
Canonical SMILES
O=C(C1CC1)c1ccc(OCCCN2CCN(CC2)c2ccccc2)cc1
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InChI
InChI=1S/C23H28N2O2/c26-23(19-7-8-19)20-9-11-22(12-10-20)27-18-4-13-24-14-16-25(17-15-24)21-5-2-1-3-6-21/h1-3,5-6,9-12,19H,4,7-8,13-18H2
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InChIKey
SATMTUYYSNGBAB-UHFFFAOYSA-N
Physicochemical Property
logP
3.8704
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
32.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 155541610
ChEMBL ID
CHEMBL4518890
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
Ki = 111 nM
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