ID: ALA4454986
Chembl Id: CHEMBL4454986
PubChem CID: 155523772
Max Phase: Preclinical
Molecular Formula: C16H15N3O3
Molecular Weight: 297.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCc1cn(C2=CC(=O)c3cccc(O)c3C2=O)nn1
Standard InChI: InChI=1S/C16H15N3O3/c1-2-3-5-10-9-19(18-17-10)12-8-14(21)11-6-4-7-13(20)15(11)16(12)22/h4,6-9,20H,2-3,5H2,1H3
Standard InChI Key: JXWUSPPSTINJIR-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 297.31 | Molecular Weight (Monoisotopic): 297.1113 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| 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: 0.22 | CX LogP: 3.05 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: 0.09 |
| 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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