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(+/-)-Isopropyl 5-Methyl-7-(thiophen-3-yl)-4,7-dihydro[1,2,4]-triazolo[1,5-a]pyrimidine-6-carboxylate

ID: ALA3785256

Chembl Id: CHEMBL3785256

PubChem CID: 137175187

Max Phase: Preclinical

Molecular Formula: C14H16N4O2S

Molecular Weight: 304.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1=C(C(=O)OC(C)C)C(c2ccsc2)n2ncnc2N1

Standard InChI: InChI=1S/C14H16N4O2S/c1-8(2)20-13(19)11-9(3)17-14-15-7-16-18(14)12(11)10-4-5-21-6-10/h4-8,12H,1-3H3,(H,15,16,17)

Standard InChI Key: DVHQDGGSQYSMJK-UHFFFAOYSA-N

ADORA1 Tclin Adenosine A1 receptor (17603 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

ADORA2B Tclin Adenosine A2b receptor (7672 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

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: 304.38	Molecular Weight (Monoisotopic): 304.0994	AlogP: 2.58	#Rotatable Bonds: 3
Polar Surface Area: 69.04	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.51	CX Basic pKa: 2.88	CX LogP: 2.23	CX LogD: 2.23
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.88	Np Likeness Score: -2.27

1. El Maatougui A, Azuaje J, González-Gómez M, Miguez G, Crespo A, Carbajales C, Escalante L, García-Mera X, Gutiérrez-de-Terán H, Sotelo E.. (2016) Discovery of Potent and Highly Selective A2B Adenosine Receptor Antagonist Chemotypes., 59 (5): [PMID:26824742] [10.1021/acs.jmedchem.5b01586]

Source(1):