| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4285438
Max Phase: Preclinical
Molecular Formula: C17H12O4
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1
Standard InChI: InChI=1S/C17H12O4/c1-21-11-8-6-10(7-9-11)14-15(18)12-4-2-3-5-13(12)16(19)17(14)20/h2-9,20H,1H3
Standard InChI Key: LLMWUKJCIBAIJZ-UHFFFAOYSA-N
Associated Targets(non-human)
P2X purinoceptor 7 169 Activities
Peritoneal macrophage 1554 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 |
|---|
Properties
| Molecular Weight: 280.28 | Molecular Weight (Monoisotopic): 280.0736 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.84 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: 0.42 |
References
| 1. Faria RX, Oliveira FH, Salles JP, Oliveira AS, von Ranke NL, Bello ML, Rodrigues CR, Castro HC, Louvis AR, Martins DL, Ferreira VF.. (2018) 1,4-Naphthoquinones potently inhibiting P2X7 receptor activity., 143 [PMID:29133043] [10.1016/j.ejmech.2017.10.033] |
Source
Source(1):