General Information of the Compound
Compound ID
CP0943691
Compound Name
2-(4-((6-(Aminomethyl)pyrimidin-4-yl)oxy)-1H-indol-1-yl)ethan-1-ol
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Structure
Formula
C15H16N4O2
Molecular Weight
284.319
Canonical SMILES
NCc1cc(Oc2cccc3c2ccn3CCO)ncn1
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InChI
InChI=1S/C15H16N4O2/c16-9-11-8-15(18-10-17-11)21-14-3-1-2-13-12(14)4-5-19(13)6-7-20/h1-5,8,10,20H,6-7,9,16H2
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InChIKey
PKMUAPCOHGOSIR-UHFFFAOYSA-N
Physicochemical Property
logP
1.6746
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
86.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 124174679
ChEMBL ID
CHEMBL4572866
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 < 100 nM
   TI
   LI
   LO
   TS