General Information of the Compound
Compound ID
CP0044367
Compound Name
(2-Amino-4,5-dimethyl-thiophen-3-yl)-(3-trifluoromethyl-phenyl)-methanone
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Synonyms
(2-AMINO-4,5-DIMETHYL-3-THIENYL)-[3-(TRIFLUOROMETHYL)PHENYL]METHANONE
(2-Amino-4,5-dimethylthiophen-3-yl)-(3-(trifluoromethyl)phenyl)methanone
(2-amino-4,5-dimethylthiophen-3-yl)(3-(trifluoromethyl)phenyl)methanone
(2-amino-4,5-dimethylthiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone
132861-87-1
C14H12F3NOS
CHEMBL59532
Methanone, (2-amino-4,5-dimethyl-3-thienyl)(3-(trifluoromethyl)phenyl)-
Methanone, (2-amino-4,5-dimethyl-3-thienyl)[3-(trifluoromethyl)phenyl]
PD 81,723
PD 81723
PD-81,723
PD-81723
PD81723
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Structure
Formula
C14H12F3NOS
Molecular Weight
299.317
Canonical SMILES
Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C
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InChI
InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3
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InChIKey
KKDKAWKYGCUOGR-UHFFFAOYSA-N
CAS
132861-87-1
Physicochemical Property
logP
4.19694
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
43.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 122028
SID: 14849494
ChEMBL ID
CHEMBL59532
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
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 13600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
Kd = 1.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 1.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PD-81723 )
Drug Name PD-81723
Target(s)
Adenosine A1 receptor (ADORA1)
 Target Info 
Inhibitor