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ID: ALA4862099
Max Phase: Preclinical
Molecular Formula: C18H16N2O4
Molecular Weight: 324.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(CCCc2ccccc2)c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C18H16N2O4/c21-18(22)16-12-19(10-4-7-13-5-2-1-3-6-13)17-9-8-14(20(23)24)11-15(16)17/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,21,22)
Standard InChI Key: ARMWXMIEFDONBW-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
Gap junction beta-1 protein 5 Activities
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Associated Targets(non-human)
Pannexin-1 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 324.34 | Molecular Weight (Monoisotopic): 324.1110 | AlogP: 3.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.37 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -1.26 |
References
| 1. Crocetti L, Guerrini G, Puglioli S, Giovannoni MP, Di Cesare Mannelli L, Lucarini E, Ghelardini C, Wang J, Dahl G.. (2021) Design and synthesis of the first indole-based blockers of Panx-1 channel., 223 [PMID:34174741] [10.1016/j.ejmech.2021.113650] |
Source
Source(1):