General Information of the Compound
Compound ID
CP0144570
Compound Name
(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
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Structure
Formula
C21H25F3N2O3
Molecular Weight
410.436
Canonical SMILES
COc1cccc(c1)N1CCN(C[C@H](O)COc2ccc(cc2)C(F)(F)F)CC1
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InChI
InChI=1S/C21H25F3N2O3/c1-28-20-4-2-3-17(13-20)26-11-9-25(10-12-26)14-18(27)15-29-19-7-5-16(6-8-19)21(22,23)24/h2-8,13,18,27H,9-12,14-15H2,1H3/t18-/m0/s1
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InChIKey
RWBIDZOJLVFIDZ-SFHVURJKSA-N
Physicochemical Property
logP
3.2759
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
45.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 66549717
SID: 152142364
ChEMBL ID
CHEMBL2334271
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 = 480 nM
   TI
   LI
   LO
   TS