General Information of the Compound
Compound ID
CP0095259
Compound Name
N-cyclohexyl-N-ethyl-2-(4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepin-6-yl)acetamide
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Structure
Formula
C17H27N3O2
Molecular Weight
305.422
Canonical SMILES
CCN(C1CCCCC1)C(=O)CN1CCc2conc2CC1
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InChI
InChI=1S/C17H27N3O2/c1-2-20(15-6-4-3-5-7-15)17(21)12-19-10-8-14-13-22-18-16(14)9-11-19/h13,15H,2-12H2,1H3
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InChIKey
DKFPJVQUCNQTLS-UHFFFAOYSA-N
Physicochemical Property
logP
2.2564
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
49.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 46889268
ChEMBL ID
CHEMBL1088517
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 290 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 15 nM