General Information of the Compound
Compound ID
CP0444548
Compound Name
N-[2-[[benzyl(methyl)amino]methyl]-3-(4-fluoro-2-methoxyphenyl)-5-propan-2-yl-1H-indol-7-yl]methanesulfonamide
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Structure
Formula
C28H32FN3O3S
Molecular Weight
509.647
Canonical SMILES
COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(cc12)C(C)C
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InChI
InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
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InChIKey
MFAGIEMFDDDLMT-UHFFFAOYSA-N
Physicochemical Property
logP
6.1095
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
74.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 86280440
ChEMBL ID
CHEMBL3605919
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 = 232 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)  2
1
IC50 = 2.76 nM
   TI
   LI
   LO
   TS
2
Ki = 1.22 nM
   TI
   LI
   LO
   TS
Protein ID: PT00870, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000298 H4-II-E Rattus norvegicus (Rat)  1
1
IC50 = 10.6 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)  1
1
Ki = 1580 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)  1
1
Ki = 64.2 nM
   TI
   LI
   LO
   TS