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3-methyl-N-(4-methyl-5-(methylthio)thiazol-2-yl)but-2-enamide

ID: ALA3747257

Chembl Id: CHEMBL3747257

PubChem CID: 53587504

Max Phase: Preclinical

Molecular Formula: C10H14N2OS2

Molecular Weight: 242.37

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSc1sc(NC(=O)C=C(C)C)nc1C

Standard InChI: InChI=1S/C10H14N2OS2/c1-6(2)5-8(13)12-10-11-7(3)9(14-4)15-10/h5H,1-4H3,(H,11,12,13)

Standard InChI Key: DJNORLXEIXLXQE-UHFFFAOYSA-N

Parent:

ALA3747257
3-methyl-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)but-2-enamide

TMIGD3 Tchem Transmembrane domain-containing protein TMIGD3 (200 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA1 Tclin Adenosine receptors; A1 & A3 (1051 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 242.37	Molecular Weight (Monoisotopic): 242.0548	AlogP: 3.08	#Rotatable Bonds: 3
Polar Surface Area: 41.99	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.10	CX Basic pKa: ┄	CX LogP: 2.87	CX LogD: 2.79
Aromatic Rings: 1	Heavy Atoms: 15	QED Weighted: 0.65	Np Likeness Score: -1.52

1. Ranganathan A, Stoddart LA, Hill SJ, Carlsson J.. (2015) Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models., 58 (24): [PMID:26592528] [10.1021/acs.jmedchem.5b01120]

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