| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4285010
Max Phase: Preclinical
Molecular Formula: C16H9FO3
Molecular Weight: 268.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(O)=C(c2cccc(F)c2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C16H9FO3/c17-10-5-3-4-9(8-10)13-14(18)11-6-1-2-7-12(11)15(19)16(13)20/h1-8,20H
Standard InChI Key: HUHLIAHKSFAYJO-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 |
|---|
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: 268.24 | Molecular Weight (Monoisotopic): 268.0536 | AlogP: 3.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.40 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.02 |
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):