General Information of the Compound
Compound ID
CP0493048
Compound Name
4-(2-Ethylbutylamino)-1-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)butan-1-one
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Structure
Formula
C27H38ClN3O
Molecular Weight
456.074
Canonical SMILES
CCC(CC)CNCCCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C27H38ClN3O/c1-3-22(4-2)21-29-16-8-11-26(32)30-17-19-31(20-18-30)27(23-9-6-5-7-10-23)24-12-14-25(28)15-13-24/h5-7,9-10,12-15,22,27,29H,3-4,8,11,16-21H2,1-2H3
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InChIKey
ANCJMIQXNPUQAE-UHFFFAOYSA-N
Physicochemical Property
logP
5.3796
Rotatable Bonds
11
Heavy Atom Count
32
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 25221261
SID: 57571607
ChEMBL ID
CHEMBL1215249
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 = 1540 nM
   TI
   LI
   LO
   TS