General Information of the Compound
Compound ID
CP0035174
Compound Name
(R)-N-(3-(1-cyclopropyl-1-(2,4-difluorophenyl)ethyl)-1H-indol-7-yl)methanesulfonamide
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Structure
Formula
C20H20F2N2O2S
Molecular Weight
390.455
Canonical SMILES
C[C@@](C1CC1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)c1ccc(F)cc1F
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InChI
InChI=1S/C20H20F2N2O2S/c1-20(12-6-7-12,15-9-8-13(21)10-17(15)22)16-11-23-19-14(16)4-3-5-18(19)24-27(2,25)26/h3-5,8-12,23-24H,6-7H2,1-2H3/t20-/m0/s1
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InChIKey
NOUXCOKPRXVTDP-FQEVSTJZSA-N
Physicochemical Property
logP
4.5336
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
61.96
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 24749684
SID: 49651836
ChEMBL ID
CHEMBL391231
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 = 676 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 = 54.4 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 = 306 nM
   TI
   LI
   LO
   TS
2
Ki = 1.51 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.25 nM
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 = 2020 nM
   TI
   LI
   LO
   TS
2
Ki = 1230 nM
   TI
   LI
   LO
   TS