General Information of the Compound
Compound ID
CP0192113
Compound Name
4-Methoxy-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-benzamide
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Synonyms
331472-31-2
4-Methoxy-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-benzamide
4-methoxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
AC1LDIQV
AKOS000813206
BDBM50097423
CHEMBL305322
F3394-1093
LUF-5417
MCULE-5464374219
MolPort-000-646-916
SCHEMBL6942413
STL203008
VU0618369-1
Z275024144
ZINC26474
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Structure
Formula
C16H13N3O2S
Molecular Weight
311.366
Canonical SMILES
COc1ccc(cc1)C(=O)Nc1nc(ns1)-c1ccccc1
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InChI
InChI=1S/C16H13N3O2S/c1-21-13-9-7-12(8-10-13)15(20)18-16-17-14(19-22-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,19,20)
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InChIKey
RGVXOHBJCGPTQH-UHFFFAOYSA-N
Physicochemical Property
logP
3.466
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
64.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 667741
SID: 15493946
ChEMBL ID
CHEMBL305322
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 82 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 82 nM
Clinical Information about the Compound
Drug 1 ( LUF-5417 )
Drug Name LUF-5417
Target(s)
Adenosine A2a receptor (ADORA2A)
Inhibitor
Adenosine A1 receptor (ADORA1)
Inhibitor
Adenosine A3 receptor (ADORA3)
Inhibitor