General Information of the Compound
Compound ID
CP0478268
Compound Name
US9163012, 22
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Structure
Formula
C20H26N2O4
Molecular Weight
358.438
Canonical SMILES
OC12CC3CC(C1)C(OC(=O)N1CCC(C1)c1cc[n+]([O-])cc1)C(C3)C2
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InChI
InChI=1S/C20H26N2O4/c23-19(21-4-1-15(12-21)14-2-5-22(25)6-3-14)26-18-16-7-13-8-17(18)11-20(24,9-13)10-16/h2-3,5-6,13,15-18,24H,1,4,7-12H2
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InChIKey
QYJRVXOBMULXMW-UHFFFAOYSA-N
Physicochemical Property
logP
2.1855
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
76.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 49835548
SID: 103910529
ChEMBL ID
CHEMBL3975282
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 100 nM
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