General Information of the Compound
Compound ID
CP0418959
Compound Name
6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
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Structure
Formula
C21H20FN3O3
Molecular Weight
381.407
Canonical SMILES
Cc1nn(CCCO)c(c1-c1ccc2OCC(=O)Nc2c1)-c1ccc(F)cc1
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InChI
InChI=1S/C21H20FN3O3/c1-13-20(15-5-8-18-17(11-15)23-19(27)12-28-18)21(25(24-13)9-2-10-26)14-3-6-16(22)7-4-14/h3-8,11,26H,2,9-10,12H2,1H3,(H,23,27)
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InChIKey
LDBAVKBZAANCHX-UHFFFAOYSA-N
Physicochemical Property
logP
3.37792
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
76.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 59281531
ChEMBL ID
CHEMBL3337733
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 = 440 nM
   TI
   LI
   LO
   TS
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 680 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
IC50 > 10000 nM
   TI
   LI
   LO
   TS