General Information of the Compound
Compound ID
CP0469705
Compound Name
(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
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Structure
Formula
C16H15N3O2
Molecular Weight
281.315
Canonical SMILES
CN(C)c1ncc(\C=C2/COc3ccccc3C2=O)cn1
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InChI
InChI=1S/C16H15N3O2/c1-19(2)16-17-8-11(9-18-16)7-12-10-21-14-6-4-3-5-13(14)15(12)20/h3-9H,10H2,1-2H3/b12-7+
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InChIKey
WWDRRYHOPRVVFB-KPKJPENVSA-N
Physicochemical Property
logP
2.2013
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
55.32
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 127050122
ChEMBL ID
CHEMBL3805010
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 241.11 nM
   TI
   LI
   LO
   TS