General Information of the Compound
Compound ID
CP0390713
Compound Name
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide
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Structure
Formula
C19H14F6N2O5S
Molecular Weight
496.385
Canonical SMILES
C[C@](O)(CS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
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InChI
InChI=1S/C19H14F6N2O5S/c1-17(29,10-33(30,31)14-6-4-13(5-7-14)32-19(23,24)25)16(28)27-12-3-2-11(9-26)15(8-12)18(20,21)22/h2-8,29H,10H2,1H3,(H,27,28)/t17-/m0/s1
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InChIKey
POKODIXJYMRAGG-KRWDZBQOSA-N
Physicochemical Property
logP
3.63908
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
116.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 155542692
ChEMBL ID
CHEMBL4521612
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: PT01486, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000930 GeneBLAzer AR-UAS-bla Griptite 293 Homo sapiens (Human)  1
1
IC50 = 777 nM
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