General Information of the Compound
Compound ID
CP0511131
Compound Name
4-Hydroxy-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-benzamide(LUF5437)
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Synonyms
BDBM50097451
CHEMBL164745
LUF-5437
SCHEMBL4243345
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Structure
Formula
C15H11N3O2S
Molecular Weight
297.339
Canonical SMILES
Oc1ccc(cc1)C(=O)Nc1nc(ns1)-c1ccccc1
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InChI
InChI=1S/C15H11N3O2S/c19-12-8-6-11(7-9-12)14(20)17-15-16-13(18-21-15)10-4-2-1-3-5-10/h1-9,19H,(H,16,17,18,20)
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InChIKey
MIJWZALSSVTKAQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.163
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
75.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 9994776
SID: 14973955
ChEMBL ID
CHEMBL164745
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 = 130 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LUF-5437 )
Drug Name LUF-5437
Target(s)
Adenosine A2a receptor (ADORA2A)
Inhibitor