General Information of the Compound
Compound ID
CP0955689
Compound Name
(1R,3r,5S)-8-((3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl)-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane
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Formula
C20H27N3O3S
Molecular Weight
389.521
Canonical SMILES
CCc1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
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InChI
InChI=1S/C20H27N3O3S/c1-4-15-5-9-18(10-6-15)26-19-11-16-7-8-17(12-19)23(16)27(24,25)20-13(2)21-22-14(20)3/h5-6,9-10,16-17,19H,4,7-8,11-12H2,1-3H3,(H,21,22)/t16-,17+,19+
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InChIKey
YTHCMRBBMNEKEX-DZFIZOCASA-N
Physicochemical Property
logP
3.35204
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
75.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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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ChEMBL ID
CHEMBL4875599
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: PT02713, N-acylethanolamine-hydrolyzing acid amidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 51 nM
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