Details of the Drug

General Information of Drug (ID: DM89KNT)

Drug Name

Gue1654

Synonyms

Gue 1654

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

447.6

Logarithm of the Partition Coefficient (xlogp)

6.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H17N3OS3
IUPAC Name: N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide
Canonical SMILES: CSC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C23H17N3OS3/c1-28-23-25-17-13-12-16-19(20(17)30-23)29-22(24-16)26-21(27)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,24,26,27)
InChIKey: UFOBDFMYJABXGK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxoeicosanoid receptor 1 (OXER1)	TT7WBSV	OXER1_HUMAN	Modulator (allosteric modulator)	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6173).
2	A biased ligand for OXE-R uncouples Galpha and Gbetagamma signaling within a heterotrimer. Nat Chem Biol. 2012 Jul;8(7):631-8.