| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA361209
Max Phase: Preclinical
Molecular Formula: C18H13N5O2
Molecular Weight: 331.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(C#CCOc2ccccc2)cn2nc(-c3ccco3)nc12
Standard InChI: InChI=1S/C18H13N5O2/c19-16-18-21-17(15-9-5-11-25-15)22-23(18)12-13(20-16)6-4-10-24-14-7-2-1-3-8-14/h1-3,5,7-9,11-12H,10H2,(H2,19,20)
Standard InChI Key: BDSUXOVMTRRHAO-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 |
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Properties
| Molecular Weight: 331.34 | Molecular Weight (Monoisotopic): 331.1069 | AlogP: 2.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.46 |
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):