| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3291310
Max Phase: Preclinical
Molecular Formula: C20H19N5O2
Molecular Weight: 361.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
Standard InChI: InChI=1S/C20H19N5O2/c1-2-12-25-18(14-7-6-13-27-14)24-16-17(21)22-15(23-19(16)25)8-11-20(26)9-4-3-5-10-20/h1,6-7,13,26H,3-5,9-10,12H2,(H2,21,22,23)
Standard InChI Key: GTGGDWUGNLGPSN-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2a receptor 3360 Activities
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: 361.41 | Molecular Weight (Monoisotopic): 361.1539 | AlogP: 2.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: 3.77 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.79 |
References
| 1. Endo K, Deguchi K, Matsunaga H, Tomaya K, Yamada K.. (2014) 8-Substituted 2-alkynyl-N(9)-propargyladenines as A2A adenosine receptor antagonists., 22 (12): [PMID:24815000] [10.1016/j.bmc.2014.04.041] |
Source
Source(1):