Details of the Drug

General Information of Drug (ID: DMUPQED)

Drug Name

LUF-5417

Synonyms

LUF-5417; 4-methoxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide; CHEMBL305322; 331472-31-2; AC1LDIQV; SCHEMBL6942413; ZINC26474; MolPort-000-646-916; STL203008; BDBM50097423; AKOS000813206; MCULE-5464374219; VU0618369-1; F3394-1093; Z275024144; 4-Methoxy-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-benzamide

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)

311.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H13N3O2S
IUPAC Name: 4-methoxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC2=NC(=NS2)C3=CC=CC=C3
InChI: InChI=1S/C16H13N3O2S/c1-21-13-9-7-12(8-10-13)15(20)18-16-17-14(19-22-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,19,20)
InChIKey: RGVXOHBJCGPTQH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 667741
TTD ID: D0P7CS

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]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_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-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists. Bioorg Med Chem. 2010 Mar 15;18(6):2195-2203.