General Information of the Compound
Compound ID
CP0473330
Compound Name
(S)-N-(1-sec-butyl-3-(4-cyanophenyl)-1H-indol-6-yl)methanesulfonamide
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Structure
Formula
C20H21N3O2S
Molecular Weight
367.474
Canonical SMILES
CC[C@H](C)n1cc(-c2ccc(cc2)C#N)c2ccc(NS(C)(=O)=O)cc12
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InChI
InChI=1S/C20H21N3O2S/c1-4-14(2)23-13-19(16-7-5-15(12-21)6-8-16)18-10-9-17(11-20(18)23)22-26(3,24)25/h5-11,13-14,22H,4H2,1-3H3/t14-/m0/s1
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InChIKey
QFRVNOIAPBNRJM-AWEZNQCLSA-N
Physicochemical Property
logP
4.52248
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
74.89
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 24739672
SID: 49632965
ChEMBL ID
CHEMBL1672548
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1740 nM
   TI
   LI
   LO
   TS
Protein ID: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1860 nM
   TI
   LI
   LO
   TS
Protein ID: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 9800 nM
   TI
   LI
   LO
   TS
2
Ki = 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 3.89 nM
   TI
   LI
   LO
   TS
2
Ki = 0.32 nM
   TI
   LI
   LO
   TS