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ID: ALA214087
Max Phase: Preclinical
Molecular Formula: C14H12N2O
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2oc(Cc3ccccc3)nc2c1
Standard InChI: InChI=1S/C14H12N2O/c15-11-6-7-13-12(9-11)16-14(17-13)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2
Standard InChI Key: KYWJNXDUENQSPB-UHFFFAOYSA-N
Associated Targets(non-human)
Vero 26788 Activities
Measles morbillivirus 693 Activities
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Glycoprotein G 19 Activities
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Nipah virus 19 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 224.26 | Molecular Weight (Monoisotopic): 224.0950 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.90 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: -0.98 |
References
| 1. Sun A, Prussia A, Zhan W, Murray EE, Doyle J, Cheng LT, Yoon JJ, Radchenko EV, Palyulin VA, Compans RW, Liotta DC, Plemper RK, Snyder JP.. (2006) Nonpeptide inhibitors of measles virus entry., 49 (17): [PMID:16913698] [10.1021/jm0602559] |
| 2. Niedermeier S, Singethan K, Rohrer SG, Matz M, Kossner M, Diederich S, Maisner A, Schmitz J, Hiltensperger G, Baumann K, Holzgrabe U, Schneider-Schaulies J.. (2009) A small-molecule inhibitor of Nipah virus envelope protein-mediated membrane fusion., 52 (14): [PMID:19499921] [10.1021/jm900411s] |
Source
Source(1):