General Information of the Compound
Compound ID
CP0381652
Compound Name
2-Amino-4,6-diphenyl-nicotinonitrile
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Synonyms
2-Amino-4,6-diphenyl-3-pyridinecarbonitrile
2-Amino-4,6-diphenyl-nicotinonitrile
2-amino-4,6-diphenylnicotinonitrile
2-amino-4,6-diphenylpyridine-3-carbonitrile
3-Pyridinecarbonitrile, 2-amino-4,6-diphenyl-
4604-06-2
AC1LDJG4
AKOS000286699
BDBM50262323
C18H13N3
CBDivE_000439
CHEMBL467387
CTK1D2047
DTXSID70349897
EU-0034185
HMS1534I02
MCULE-4409959472
MolPort-000-994-643
NCGC00175390-01
SCHEMBL4911494
SR-01000395192
SR-01000395192-1
ST001238
STK831928
TimTec1_000178
YFQVSTNNJZZYLY-UHFFFAOYSA-N
ZINC18995588
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Structure
Formula
C18H13N3
Molecular Weight
271.323
Canonical SMILES
Nc1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1
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InChI
InChI=1S/C18H13N3/c19-12-16-15(13-7-3-1-4-8-13)11-17(21-18(16)20)14-9-5-2-6-10-14/h1-11H,(H2,20,21)
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InChIKey
YFQVSTNNJZZYLY-UHFFFAOYSA-N
Physicochemical Property
logP
3.86948
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
62.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 668105
SID: 16060115
ChEMBL ID
CHEMBL467387
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 14 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 130 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-Amino-4,6-diphenyl-nicotinonitrile )
Drug Name 2-Amino-4,6-diphenyl-nicotinonitrile
Target(s)
Adenosine A1 receptor (ADORA1)
 Target Info 
Inhibitor
Adenosine A2a receptor (ADORA2A)
 Target Info 
Inhibitor