| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA182612
Max Phase: Preclinical
Molecular Formula: C17H18N6O
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(C#CC2(N)CCCCC2)cn2nc(-c3ccco3)nc12
Standard InChI: InChI=1S/C17H18N6O/c18-14-16-21-15(13-5-4-10-24-13)22-23(16)11-12(20-14)6-9-17(19)7-2-1-3-8-17/h4-5,10-11H,1-3,7-8,19H2,(H2,18,20)
Standard InChI Key: IJNKMZAOCAUMML-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2a receptor 3360 Activities
Adenosine A1 receptor 6163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine receptors; A1 & A2a 368 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 322.37 | Molecular Weight (Monoisotopic): 322.1542 | AlogP: 1.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 108.26 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.99 | CX LogP: 2.72 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
References
| 1. Yao G, Haque S, Sha L, Kumaravel G, Wang J, Engber TM, Whalley ET, Conlon PR, Chang H, Kiesman WF, Petter RC.. (2005) Synthesis of alkyne derivatives of a novel triazolopyrazine as A(2A) adenosine receptor antagonists., 15 (3): [PMID:15664803] [10.1016/j.bmcl.2004.11.062] |
Source
Source(1):