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2-Amino-4-(4-methoxyphenyl)-6-(thiazol-4-ylmethylthio)pyridine-3,5-dicarbonitrile

ID: ALA3613124

Chembl Id: CHEMBL3613124

PubChem CID: 122188747

Max Phase: Preclinical

Molecular Formula: C18H13N5OS2

Molecular Weight: 379.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2c(C#N)c(N)nc(SCc3cscn3)c2C#N)cc1

Standard InChI: InChI=1S/C18H13N5OS2/c1-24-13-4-2-11(3-5-13)16-14(6-19)17(21)23-18(15(16)7-20)26-9-12-8-25-10-22-12/h2-5,8,10H,9H2,1H3,(H2,21,23)

Standard InChI Key: XOUZHVIBEJKUDQ-UHFFFAOYSA-N

ADORA1 Tclin Adenosine receptors; A1 & A3 (1051 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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

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

ADORA2A Tclin Adenosine A2a receptor (16305 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: 379.47	Molecular Weight (Monoisotopic): 379.0562	AlogP: 3.83	#Rotatable Bonds: 5
Polar Surface Area: 108.61	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.27	CX LogP: 3.10	CX LogD: 3.10
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.67	Np Likeness Score: -1.79

1. Louvel J, Guo D, Soethoudt M, Mocking TA, Lenselink EB, Mulder-Krieger T, Heitman LH, IJzerman AP.. (2015) Structure-kinetics relationships of Capadenoson derivatives as adenosine A1 receptor agonists., 101 [PMID:26210506] [10.1016/j.ejmech.2015.07.023]

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