General Information of the Compound
Compound ID
CP0361154
Compound Name
[(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
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Structure
Formula
C18H16FN3O4S
Molecular Weight
389.408
Canonical SMILES
NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2cc[nH]c2c1
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InChI
InChI=1S/C18H16FN3O4S/c19-13-3-4-16-17(8-13)26-9-14(10-27(20,24)25)22(16)18(23)12-2-1-11-5-6-21-15(11)7-12/h1-8,14,21H,9-10H2,(H2,20,24,25)/t14-/m1/s1
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InChIKey
WWTZCUBJPLJNNS-CQSZACIVSA-N
Physicochemical Property
logP
2.0033
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
105.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 155516050
ChEMBL ID
CHEMBL4442787
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: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000952 UAS-MR-bla HEK293 Homo sapiens (Human)  1
1
IC50 = 251.19 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 50.12 nM