General Information of the Compound
Compound ID
CP0497714
Compound Name
5-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-1-methyl-1H-imidazole-2-carbonitrile
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Structure
Formula
C15H14N4O2
Molecular Weight
282.303
Canonical SMILES
Cn1c(cnc1C#N)-c1ccc2NC(=O)OC(C)(C)c2c1
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InChI
InChI=1S/C15H14N4O2/c1-15(2)10-6-9(4-5-11(10)18-14(20)21-15)12-8-17-13(7-16)19(12)3/h4-6,8H,1-3H3,(H,18,20)
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InChIKey
MHYVAHFKRGRNAY-UHFFFAOYSA-N
Physicochemical Property
logP
2.75598
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
79.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 44309676
ChEMBL ID
CHEMBL71456
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: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000078 T-47D Homo sapiens (Human)  2
1
EC50 = 130 nM
   TI
   LI
   LO
   TS
2
IC50 > 3000 nM
   TI
   LI
   LO
   TS