General Information of the Compound
Compound ID
CP0903895
Compound Name
Rac-trans-(3-((4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl)oxy)-4-hydroxyphenyl)(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone hydrochloride
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Structure
Formula
C18H18ClF4N3O4
Molecular Weight
451.804
Canonical SMILES
Cl.NCc1cc(Oc2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2O)nc(C(F)(F)F)c1
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InChI
InChI=1S/C18H17F4N3O4.ClH/c19-11-7-25(8-13(11)27)17(28)10-1-2-12(26)14(5-10)29-16-4-9(6-23)3-15(24-16)18(20,21)22;/h1-5,11,13,26-27H,6-8,23H2;1H/t11-,13-;/m0./s1
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InChIKey
MZIBSWVZDPARGV-JZKFLRDJSA-N
Physicochemical Property
logP
2.6336
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
108.91
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 132253066
ChEMBL ID
CHEMBL4447816
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