ID: ALA4514917
Chembl Id: CHEMBL4514917
PubChem CID: 155539513
Max Phase: Preclinical
Molecular Formula: C16H15N3O4
Molecular Weight: 313.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(C)(O)c1cn(C2=CC(=O)c3cccc(O)c3C2=O)nn1
Standard InChI: InChI=1S/C16H15N3O4/c1-3-16(2,23)13-8-19(18-17-13)10-7-12(21)9-5-4-6-11(20)14(9)15(10)22/h4-8,20,23H,3H2,1-2H3
Standard InChI Key: LYTRTNISLPMCQD-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 313.31 | Molecular Weight (Monoisotopic): 313.1063 | AlogP: 1.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.14 | CX Basic pKa: ┄ | CX LogP: 2.17 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: 0.30 |
| 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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