General Information of the Compound
Compound ID
CP0009552
Compound Name
3,3-diphenyl-1-[4-[phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
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Structure
Formula
C33H31F3N2O
Molecular Weight
528.618
Canonical SMILES
FC(F)(F)c1cccc(c1)C(N1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1
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InChI
InChI=1S/C33H31F3N2O/c34-33(35,36)29-18-10-17-28(23-29)32(27-15-8-3-9-16-27)38-21-19-37(20-22-38)31(39)24-30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-18,23,30,32H,19-22,24H2
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InChIKey
JDFLEUYRGZPZQD-UHFFFAOYSA-N
Physicochemical Property
logP
7.1612
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
39

"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: 9984406
SID: 14962432
ChEMBL ID
CHEMBL597788
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: PT02836, Voltage-dependent N-type calcium channel subunit alpha-1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 105 nM
   TI
   LI
   LO
   TS
2
IC50 = 200 nM
   TI
   LI
   LO
   TS