General Information of the Compound
Compound ID
CP0510802
Compound Name
4-(4-(3,4-dichlorobenzyl)piperazin-1-yl)-N-(2,4-dichlorophenyl)butanamide
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Structure
Formula
C21H23Cl4N3O
Molecular Weight
475.247
Canonical SMILES
Clc1ccc(NC(=O)CCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
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InChI
InChI=1S/C21H23Cl4N3O/c22-16-4-6-20(19(25)13-16)26-21(29)2-1-7-27-8-10-28(11-9-27)14-15-3-5-17(23)18(24)12-15/h3-6,12-13H,1-2,7-11,14H2,(H,26,29)
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InChIKey
BVVUATGQKYXCKQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.8367
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 25169097
SID: 57274930
ChEMBL ID
CHEMBL225989
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: PT03095, Voltage-dependent T-type calcium channel subunit alpha-1G
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 750 nM
   TI
   LI
   LO
   TS