General Information of the Compound
Compound ID
CP0140347
Compound Name
CHEMBL1642596
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Formula
C28H33F3N2O3
Molecular Weight
502.577
Canonical SMILES
CC(=O)NC[C@@]1(CC[C@@H](CC1)N(C1CC1)C(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F)c1ccccc1
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InChI
InChI=1S/C28H33F3N2O3/c1-19(34)32-18-27(22-6-4-3-5-7-22)16-14-24(15-17-27)33(23-12-13-23)25(35)20-8-10-21(11-9-20)26(2,36)28(29,30)31/h3-11,23-24,36H,12-18H2,1-2H3,(H,32,34)/t24-,26-,27-/m0/s1
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InChIKey
BETHBGQFJVIKOK-URORMMCBSA-N
Physicochemical Property
logP
5.0777
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
69.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
36

"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
CHEMBL1642596
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)  2
1
IC50 = 6.7 nM
   TI
   LI
   LO
   TS
2
IC50 = 129 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.2 nM