ID: ALA4463837
Chembl Id: CHEMBL4463837
PubChem CID: 155529985
Max Phase: Preclinical
Molecular Formula: C18H11N3O3
Molecular Weight: 317.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1C=C(n2cc(-c3ccccc3)nn2)C(=O)c2c(O)cccc21
Standard InChI: InChI=1S/C18H11N3O3/c22-15-8-4-7-12-16(23)9-14(18(24)17(12)15)21-10-13(19-20-21)11-5-2-1-3-6-11/h1-10,22H
Standard InChI Key: SNDNCLHZBZKVQG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 317.30 | Molecular Weight (Monoisotopic): 317.0800 | AlogP: 2.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.14 | CX Basic pKa: ┄ | CX LogP: 3.36 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.05 |
| 1. Pacheco PAF, Galvão RMS, Faria AFM, Von Ranke NL, Rangel MS, Ribeiro TM, Bello ML, Rodrigues CR, Ferreira VF, da Rocha DR, Faria RX.. (2019) 8-Hydroxy-2-(1H-1,2,3-triazol-1-yl)-1,4-naphtoquinone derivatives inhibited P2X7 Receptor-Induced dye uptake into murine Macrophages., 27 (8): [PMID:30528164] [10.1016/j.bmc.2018.11.036] |
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