General Information of the Compound
Compound ID
CP0486440
Compound Name
7-methyl-2-[(6-methylpyridin-3-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
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Structure
Formula
C15H16N4O
Molecular Weight
268.32
Canonical SMILES
CC1CC(=O)c2cnc(Nc3ccc(C)nc3)nc2C1
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InChI
InChI=1S/C15H16N4O/c1-9-5-13-12(14(20)6-9)8-17-15(19-13)18-11-4-3-10(2)16-7-11/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,19)
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InChIKey
LNVIBVCDBGTKOO-UHFFFAOYSA-N
Physicochemical Property
logP
2.68862
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
67.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 57388979
SID: 136919106
ChEMBL ID
CHEMBL2408575
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 = 65 nM
   TI
   LI
   LO
   TS
Protein ID: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 111 nM
   TI
   LI
   LO
   TS