General Information of the Compound
Compound ID
CP0035039
Compound Name
(1R,7S,8r)-4-(2-methyl-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)propanamido)bicyclo[5.1.0]octane-8-carboxamide
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Formula
C23H32F3N5O2
Molecular Weight
467.536
Canonical SMILES
CC(C)(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)NC1CC[C@H]2[C@@H](CC1)[C@@H]2C(N)=O
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InChI
InChI=1S/C23H32F3N5O2/c1-22(2,21(33)29-15-4-6-16-17(7-5-15)19(16)20(27)32)31-11-9-30(10-12-31)18-8-3-14(13-28-18)23(24,25)26/h3,8,13,15-17,19H,4-7,9-12H2,1-2H3,(H2,27,32)(H,29,33)/t15?,16-,17+,19+
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InChIKey
OJTRJEAMMHBCDD-VVXSQCBMSA-N
Physicochemical Property
logP
2.4073
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
91.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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
CHEMBL375743
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 = 185 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 24 nM