| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4538599
Max Phase: Preclinical
Molecular Formula: C17H14ClNO2
Molecular Weight: 299.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCn1c2ccc(Cl)cc2c(=O)c2cccc(OC)c21
Standard InChI: InChI=1S/C17H14ClNO2/c1-3-9-19-14-8-7-11(18)10-13(14)17(20)12-5-4-6-15(21-2)16(12)19/h3-8,10H,1,9H2,2H3
Standard InChI Key: LGBGJZCTTGDVOI-UHFFFAOYSA-N
Associated Targets(non-human)
dengue virus type 2 2400 Activities
dengue virus type 1 258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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dengue virus type 3 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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dengue virus type 4 242 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 299.76 | Molecular Weight (Monoisotopic): 299.0713 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -0.61 |
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] |
Source
Source(1):