| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2113018
Max Phase: Preclinical
Molecular Formula: C17H12F3N7O2
Molecular Weight: 403.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(OCC#Cc2cn3nc(-c4ccco4)nc3c(N)n2)cc1C(F)(F)F
Standard InChI: InChI=1S/C17H12F3N7O2/c1-26-12(17(18,19)20)8-13(24-26)29-7-2-4-10-9-27-16(14(21)22-10)23-15(25-27)11-5-3-6-28-11/h3,5-6,8-9H,7H2,1H3,(H2,21,22)
Standard InChI Key: GWPPGBNJEPCADW-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: 403.32 | Molecular Weight (Monoisotopic): 403.1005 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.29 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.51 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.54 |
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):