| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA51829
Max Phase: Preclinical
Molecular Formula: C19H20N6O
Molecular Weight: 348.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccccn2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
Standard InChI: InChI=1S/C19H20N6O/c1-25-17(13-7-3-6-12-21-13)24-15-16(20)22-14(23-18(15)25)8-11-19(26)9-4-2-5-10-19/h3,6-7,12,26H,2,4-5,9-10H2,1H3,(H2,20,22,23)
Standard InChI Key: GKLFVWBVLGOSKV-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2b receptor 205 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: 348.41 | Molecular Weight (Monoisotopic): 348.1699 | AlogP: 2.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 102.74 | 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: 3.57 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.44 |
References
| 1. Harada H, Asano O, Hoshino Y, Yoshikawa S, Matsukura M, Kabasawa Y, Niijima J, Kotake Y, Watanabe N, Kawata T, Inoue T, Horizoe T, Yasuda N, Minami H, Nagata K, Murakami M, Nagaoka J, Kobayashi S, Tanaka I, Abe S.. (2001) 2-Alkynyl-8-aryl-9-methyladenines as novel adenosine receptor antagonists: their synthesis and structure-activity relationships toward hepatic glucose production induced via agonism of the A(2B) receptor., 44 (2): [PMID:11170626] [10.1021/jm990499b] |
Source
Source(1):