General Information of the Compound
Compound ID
CP0455881
Compound Name
N-{4-[(1-cyanocyclopropyl)methyl]cyclohexyl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
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Formula
C24H29F3N2O2
Molecular Weight
434.502
Canonical SMILES
C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CC2(CC2)C#N)CC1)C(F)(F)F
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InChI
InChI=1S/C24H29F3N2O2/c1-22(31,24(25,26)27)18-6-4-17(5-7-18)21(30)29(20-10-11-20)19-8-2-16(3-9-19)14-23(15-28)12-13-23/h4-7,16,19-20,31H,2-3,8-14H2,1H3/t16-,19-,22-/m0/s1
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InChIKey
WOJRSKBBEWCOHE-BPXKWBHBSA-N
Physicochemical Property
logP
5.31368
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
64.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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
CHEMBL491326
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 = 1.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 28 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 4 nM
   TI
   LI
   LO
   TS