General Information of the Compound
Compound ID
CP0456403
Compound Name
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
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Structure
Formula
C23H23F3N4O2S
Molecular Weight
476.524
Canonical SMILES
FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(Cn3ccnc3)c2)cc1
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InChI
InChI=1S/C23H23F3N4O2S/c24-21-14-19(13-20(15-21)16-28-8-7-27-17-28)2-1-18-3-5-22(6-4-18)29-9-11-30(12-10-29)33(31,32)23(25)26/h1-8,13-15,17,23H,9-12,16H2/b2-1+
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InChIKey
XAWXPPABSHMGQQ-OWOJBTEDSA-N
Physicochemical Property
logP
3.9153
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
58.44
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 145962564
ChEMBL ID
CHEMBL4127131
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: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000192 AD-293 Homo sapiens (Human)  1
1
IC50 = 5 nM
   TI
   LI
   LO
   TS