| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4471499
Max Phase: Preclinical
Molecular Formula: C13H8ClN3O2
Molecular Weight: 273.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccco1
Standard InChI: InChI=1S/C13H8ClN3O2/c14-9-3-1-4-10(7-9)16-17-11(8-15)13(18)12-5-2-6-19-12/h1-7,16H/b17-11+
Standard InChI Key: JVXJSSDCYGXNLP-GZTJUZNOSA-N
Associated Targets(non-human)
BHK-21 725 Activities
dengue virus type 2 2400 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: 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: 273.68 | Molecular Weight (Monoisotopic): 273.0305 | AlogP: 3.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.39 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.89 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -1.84 |
References
| 1. Behnam MA, Nitsche C, Boldescu V, Klein CD.. (2016) The Medicinal Chemistry of Dengue Virus., 59 (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653] |
| 2. S AH, Pujar GV, Sethu AK, Bhagyalalitha M, Singh M.. (2021) Dengue structural proteins as antiviral drug targets: Current status in the drug discovery & development., 221 [PMID:34020338] [10.1016/j.ejmech.2021.113527] |
Source
Source(1):