General Information of the Compound
Compound ID
CP0379885
Compound Name
6-[1-(2,2-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
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Structure
Formula
C22H20F3N3O3
Molecular Weight
431.414
Canonical SMILES
Cc1nn(CC(F)(F)CCO)c(c1-c1ccc2OCC(=O)Nc2c1)-c1ccc(F)cc1
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InChI
InChI=1S/C22H20F3N3O3/c1-13-20(15-4-7-18-17(10-15)26-19(30)11-31-18)21(14-2-5-16(23)6-3-14)28(27-13)12-22(24,25)8-9-29/h2-7,10,29H,8-9,11-12H2,1H3,(H,26,30)
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InChIKey
PEKALRYAPXRXBV-UHFFFAOYSA-N
Physicochemical Property
logP
4.01322
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
76.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 59281343
ChEMBL ID
CHEMBL3337830
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
IC50 > 10000 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
IC50 = 38 nM
   TI
   LI
   LO
   TS
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 540 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 = 1300 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS