General Information of the Compound
Compound ID
CP0862736
Compound Name
N-(3-(1-cyclopropyl-1-(4-fluorophenyl)ethyl)-1H-indol-7-yl)methanesulfonamide
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Structure
Formula
C20H21FN2O2S
Molecular Weight
372.465
Canonical SMILES
CC(c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
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InChI
InChI=1S/C20H21FN2O2S/c1-20(13-6-7-13,14-8-10-15(21)11-9-14)17-12-22-19-16(17)4-3-5-18(19)23-26(2,24)25/h3-5,8-13,22-23H,6-7H2,1-2H3
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InChIKey
MIAURGNSNSBTNK-UHFFFAOYSA-N
Physicochemical Property
logP
4.3945
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
61.96
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 53320087
ChEMBL ID
CHEMBL1672542
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 = 220 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 = 6.39 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 = 64.1 nM
   TI
   LI
   LO
   TS
2
Ki = 0.64 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 = 765 nM
   TI
   LI
   LO
   TS
2
Ki = 454 nM
   TI
   LI
   LO
   TS