General Information of the Compound
Compound ID
CP0547178
Compound Name
3-phenyl-1,2,4-thiadiazol-5-amine
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Structure
Formula
C8H7N3S
Molecular Weight
177.232
Canonical SMILES
Nc1nc(ns1)-c1ccccc1
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InChI
InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
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InChIKey
OYAHSBDYBOBAAQ-UHFFFAOYSA-N
CAS
17467-15-1
Physicochemical Property
logP
1.7873
Rotatable Bonds
1
Heavy Atom Count
12
Polar Areas
51.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
12

"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: 28561
ChEMBL ID
CHEMBL47633
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
CL000079 Expi293F Homo sapiens (Human)  1
1
Kd = 51700 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000079 Expi293F Homo sapiens (Human)  1
1
Kd = 130000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000079 Expi293F Homo sapiens (Human)  1
1
Kd = 60700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000079 Expi293F Homo sapiens (Human)  1
1
Kd = 50700 nM
   TI
   LI
   LO
   TS