General Information of the Compound
Compound ID
CP0922420
Compound Name
trans-N-(4-(cyanomethyl)cyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
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Formula
C21H25F3N2O2
Molecular Weight
394.437
Canonical SMILES
C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC#N)CC2)cc1)C(F)(F)F
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InChI
InChI=1S/C21H25F3N2O2/c1-20(28,21(22,23)24)16-6-4-15(5-7-16)19(27)26(18-10-11-18)17-8-2-14(3-9-17)12-13-25/h4-7,14,17-18,28H,2-3,8-12H2,1H3/t14-,17-,20-/m1/s1
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InChIKey
JBYBWVMBJFXHFH-WIBUTAKZSA-N
Physicochemical Property
logP
4.53348
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
64.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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
CHEMBL2021494
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 = 16 nM
   TI
   LI
   LO
   TS
2
IC50 = 60 nM
   TI
   LI
   LO
   TS