General Information of the Compound
Compound ID
CP0910976
Compound Name
1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(pyridin-3-ylsulfonyl)piperazine
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Structure
Formula
C28H25FN4O2S
Molecular Weight
500.599
Canonical SMILES
O=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
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InChI
InChI=1S/C28H25FN4O2S/c29-26-19-23(18-25(20-26)24-9-12-30-13-10-24)4-3-22-5-7-27(8-6-22)32-14-16-33(17-15-32)36(34,35)28-2-1-11-31-21-28/h1-13,18-21H,14-17H2/b4-3+
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InChIKey
YHOHIIZKKBFRFQ-ONEGZZNKSA-N
Physicochemical Property
logP
4.964
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
66.4
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 122439254
ChEMBL ID
CHEMBL4288168
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000192 AD-293 Homo sapiens (Human)  1
1
IC50 = 220 nM
   TI
   LI
   LO
   TS
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 = 7 nM
   TI
   LI
   LO
   TS
Protein ID: PT05184, Steroid 21-hydroxylase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000192 AD-293 Homo sapiens (Human)  1
1
IC50 = 3300 nM
   TI
   LI
   LO
   TS