General Information of the Compound
Compound ID
CP0531189
Compound Name
(s)-2-(8-fluoro-6-methyl-4-oxobenzo[d][1,2,3]triazin-3(4h)-yl)-n-(1-(p-tolyl)ethyl)acetamide
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Structure
Formula
C19H19FN4O2
Molecular Weight
354.385
Canonical SMILES
C[C@H](NC(=O)Cn1nnc2c(F)cc(C)cc2c1=O)c1ccc(C)cc1
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InChI
InChI=1S/C19H19FN4O2/c1-11-4-6-14(7-5-11)13(3)21-17(25)10-24-19(26)15-8-12(2)9-16(20)18(15)22-23-24/h4-9,13H,10H2,1-3H3,(H,21,25)/t13-/m0/s1
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InChIKey
BFNPBDJFKSZLHJ-ZDUSSCGKSA-N
Physicochemical Property
logP
2.42484
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
76.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 121349767
ChEMBL ID
CHEMBL4797410
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: PT06277, Probable G-protein coupled receptor 139
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000308 T-REx-CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 15 nM
   TI
   LI
   LO
   TS
2
EC50 = 36 nM
   TI
   LI
   LO
   TS