Details of the Drug

General Information of Drug (ID: DM0GCEK)

Drug Name

4-(ethylthio)-6-phenyl-1,3,5-triazin-2-amine

Synonyms

CHEMBL220445; 4-(ethylthio)-6-phenyl-1,3,5-triazin-2-amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

232.31

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C11H12N4S
IUPAC Name: 4-ethylsulfanyl-6-phenyl-1,3,5-triazin-2-amine
Canonical SMILES: CCSC1=NC(=NC(=N1)N)C2=CC=CC=C2
InChI: InChI=1S/C11H12N4S/c1-2-16-11-14-9(13-10(12)15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,15)
InChIKey: UMHVGNHYSDRNNN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches. Bioorg Med Chem Lett. 2006 Dec 1;16(23):5993-7.