Details of the Drug

General Information of Drug (ID: DM53T8Q)

Drug Name

2-Amino-4,6-di-thiophen-2-yl-nicotinonitrile

Synonyms

CHEMBL455264; 2-amino-4,6-di(2-thienyl)nicotinonitrile; AC1MDUJS; Maybridge3_002859; 2-Amino-4,6-di-thiophen-2-yl-nicotinonitrile; AK-245/12665006; MolPort-002-818-186; HMS1439B21; CCG-51878; BDBM50262435; ZINC19815853; MCULE-1768454862; IDI1_014246; SR-01000003726; SR-01000003726-1; 2-amino-4,6-dithiophen-2-ylpyridine-3-carbonitrile; SR-01000003726-2

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)

283.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H9N3S2
IUPAC Name: 2-amino-4,6-dithiophen-2-ylpyridine-3-carbonitrile
Canonical SMILES: C1=CSC(=C1)C2=CC(=NC(=C2C#N)N)C3=CC=CS3
InChI: InChI=1S/C14H9N3S2/c15-8-10-9(12-3-1-5-18-12)7-11(17-14(10)16)13-4-2-6-19-13/h1-7H,(H2,16,17)
InChIKey: NMMNXFUCSNOZLW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2817024
TTD ID: D04ZTH

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2-Amino-6-furan-2-yl-4-substituted nicotinonitriles as A2A adenosine receptor antagonists. J Med Chem. 2008 Aug 14;51(15):4449-55.