General Information of the Compound
Compound ID
CP0054099
Compound Name
5,6-diphenyl-1,2,4-triazin-3-amine
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Structure
Formula
C15H12N4
Molecular Weight
248.289
Canonical SMILES
Nc1nnc(-c2ccccc2)c(n1)-c1ccccc1
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InChI
InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
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InChIKey
NZRHOWNFGASHMN-UHFFFAOYSA-N
CAS
4511-99-3
Physicochemical Property
logP
2.7878
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
64.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 78268
ChEMBL ID
CHEMBL1370747
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 275.42 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 270 nM
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 117.49 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 10000 nM
2 Ki = 115 nM