General Information of the Compound
Compound ID
CP0173432
Compound Name
(1R,7S,8r)-ethyl 4-(4-((5-cyanopyridin-2-yloxy)methyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl)bicyclo[5.1.0]octane-8-carboxylate
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Formula
C24H31N3O4
Molecular Weight
425.529
Canonical SMILES
CCOC(=O)[C@@H]1[C@H]2CCC(CC[C@@H]12)N1CC(COc2ccc(cn2)C#N)C(C)(C)C1=O
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InChI
InChI=1S/C24H31N3O4/c1-4-30-22(28)21-18-8-6-17(7-9-19(18)21)27-13-16(24(2,3)23(27)29)14-31-20-10-5-15(11-25)12-26-20/h5,10,12,16-19,21H,4,6-9,13-14H2,1-3H3/t16?,17?,18-,19+,21+
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InChIKey
WQKGQPVBVCVYEK-IZHWVNFWSA-N
Physicochemical Property
logP
3.18458
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
92.52
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
31

"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
CHEMBL218943
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 = 518 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 50 nM