General Information of the Compound
Compound ID
CP0057862
Compound Name
3-hydroxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyridine-2-thione
    Show/Hide
Structure
Formula
C19H17NOS
Molecular Weight
307.418
Canonical SMILES
Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
    Show/Hide
InChI
InChI=1S/C19H17NOS/c1-14-5-2-3-6-17(14)16-10-8-15(9-11-16)13-20-12-4-7-18(21)19(20)22/h2-12,21H,13H2,1H3
    Show/Hide
InChIKey
DOHFVNLRXRZBSF-UHFFFAOYSA-N
Physicochemical Property
logP
4.94691
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
25.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71142100
ChEMBL ID
CHEMBL2337867
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 = 7750 nM
   TI
   LI
   LO
   TS