| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636608
Max Phase: Preclinical
Molecular Formula: C14H9NO2
Molecular Weight: 223.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2nc1-c1ccccc1
Standard InChI: InChI=1S/C14H9NO2/c16-14-13(10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)17-14/h1-9H
Standard InChI Key: YYPMRNQIJSHAEE-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
Adenosine A2a receptor 3360 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 223.23 | Molecular Weight (Monoisotopic): 223.0633 | AlogP: 2.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -0.63 |
References
| 1. Pieterse L, van der Walt MM, Terre'Blanche G.. (2020) C2-substituted quinazolinone derivatives exhibit A1 and/or A2A adenosine receptor affinities in the low micromolar range., 30 (16): [PMID:32631506] [10.1016/j.bmcl.2020.127274] |
Source
Source(1):