General Information of the Compound
Compound ID
CP0090112
Compound Name
((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamido)-1-(pyridin-2-yl)cyclohexyl)methyl carbamate
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Formula
C26H30F3N3O4
Molecular Weight
505.537
Canonical SMILES
C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccccn1)C(F)(F)F
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InChI
InChI=1S/C26H30F3N3O4/c1-24(35,26(27,28)29)18-7-5-17(6-8-18)22(33)32(19-9-10-19)20-11-13-25(14-12-20,16-36-23(30)34)21-4-2-3-15-31-21/h2-8,15,19-20,35H,9-14,16H2,1H3,(H2,30,34)/t20-,24-,25-/m0/s1
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InChIKey
FBUPZUHESVQHAC-OPXMRZJTSA-N
Physicochemical Property
logP
4.4319
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
105.75
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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
CHEMBL1642602
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 = 19 nM
   TI
   LI
   LO
   TS
2
IC50 = 74 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.5 nM