| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580228
Max Phase: Preclinical
Molecular Formula: C17H14O4
Molecular Weight: 282.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C/C(=C\c1ccc(O)c(O)c1)C2=O
Standard InChI: InChI=1S/C17H14O4/c1-21-13-3-4-14-11(9-13)8-12(17(14)20)6-10-2-5-15(18)16(19)7-10/h2-7,9,18-19H,8H2,1H3/b12-6+
Standard InChI Key: HUORGEYYHSLBSG-WUXMJOGZSA-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 |
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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: 282.30 | Molecular Weight (Monoisotopic): 282.0892 | AlogP: 2.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.98 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: 0.38 |
References
| 1. Janse van Rensburg HD, Legoabe LJ, Terre'Blanche G, Van der Walt MM.. (2019) Methoxy substituted 2-benzylidene-1-indanone derivatives as A1 and/or A2A AR antagonists for the potential treatment of neurological conditions., 10 (2): [PMID:30881617] [10.1039/C8MD00540K] |
Source
Source(1):