General Information of the Compound
Compound ID
CP0422722
Compound Name
N-{1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
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Structure
Formula
C23H28F3N3O2
Molecular Weight
435.49
Canonical SMILES
C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)C1CCN(CC2(CC2)C#N)CC1)C(F)(F)F
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InChI
InChI=1S/C23H28F3N3O2/c1-21(31,23(24,25)26)17-4-2-16(3-5-17)20(30)29(18-6-7-18)19-8-12-28(13-9-19)15-22(14-27)10-11-22/h2-5,18-19,31H,6-13,15H2,1H3/t21-/m0/s1
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InChIKey
WMPWYZOZCDRMIX-NRFANRHFSA-N
Physicochemical Property
logP
3.82918
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
67.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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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PubChem ID
CID: 23634382
SID: 46497280
ChEMBL ID
CHEMBL454621
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 = 56 nM
   TI
   LI
   LO
   TS
2
IC50 = 108 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 > 10 nM
   TI
   LI
   LO
   TS