General Information of the Compound
Compound ID
CP0383826
Compound Name
1-[(2S)-3-(4-chloro-2-methoxyphenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile
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Structure
Formula
C20H19ClN2O4
Molecular Weight
386.835
Canonical SMILES
COc1cc(Cl)ccc1OC[C@](C)(O)C(=O)N1CCc2c1cccc2C#N
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InChI
InChI=1S/C20H19ClN2O4/c1-20(25,12-27-17-7-6-14(21)10-18(17)26-2)19(24)23-9-8-15-13(11-22)4-3-5-16(15)23/h3-7,10,25H,8-9,12H2,1-2H3/t20-/m0/s1
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InChIKey
VVOLULWSSXEMRK-FQEVSTJZSA-N
Physicochemical Property
logP
2.93938
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
82.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 90655077
ChEMBL ID
CHEMBL3238294
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
EC50 = 17.1 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000880 COS Chlorocebus aethiops (Green monkey)  1
1
IC50 = 365.8 nM
   TI
   LI
   LO
   TS