General Information of the Compound
Compound ID
CP0956840
Compound Name
(S)-(3-((4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)(3-(hydroxymethyl)piperidin-1-yl)methanone hydrochloride
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Structure
Formula
C20H23ClF3N3O3
Molecular Weight
445.869
Canonical SMILES
Cl.NCc1cc(Oc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)nc(C(F)(F)F)c1
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InChI
InChI=1S/C20H22F3N3O3.ClH/c21-20(22,23)17-7-14(10-24)8-18(25-17)29-16-5-1-4-15(9-16)19(28)26-6-2-3-13(11-26)12-27;/h1,4-5,7-9,13,27H,2-3,6,10-12,24H2;1H/t13-;/m0./s1
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InChIKey
PQSCPEYGTZFAKM-ZOWNYOTGSA-N
Physicochemical Property
logP
3.6177
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
88.68
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 132253045
ChEMBL ID
CHEMBL4443559
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: PT04868, Lysyl oxidase homolog 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 < 300 nM
   TI
   LI
   LO
   TS