General Information of the Compound
Compound ID
CP0849854
Compound Name
4-(3-(4-bromostyryl)-5-fluorophenyl)pyridine
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Structure
Formula
C19H13BrFN
Molecular Weight
354.222
Canonical SMILES
Fc1cc(/C=C/c2ccc(Br)cc2)cc(-c2ccncc2)c1
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InChI
InChI=1S/C19H13BrFN/c20-18-5-3-14(4-6-18)1-2-15-11-17(13-19(21)12-15)16-7-9-22-10-8-16/h1-13H/b2-1+
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InChIKey
JJNWGIGUWXSEBF-OWOJBTEDSA-N
Physicochemical Property
logP
5.8206
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
12.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
22

"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: 121481820
ChEMBL ID
CHEMBL4284598
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 = 10000 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 = 42 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 = 2600 nM
   TI
   LI
   LO
   TS