| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531266
Max Phase: Preclinical
Molecular Formula: C20H16F2O
Molecular Weight: 310.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Cc2ccc(F)cc2C[C@@H]1C1=Cc2ccc(F)cc2CC1
Standard InChI: InChI=1S/C20H16F2O/c21-17-5-3-12-7-15(2-1-13(12)8-17)19-10-16-9-18(22)6-4-14(16)11-20(19)23/h3-9,19H,1-2,10-11H2/t19-/m1/s1
Standard InChI Key: BYJRDEVKOGEWIX-LJQANCHMSA-N
Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
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: 310.34 | Molecular Weight (Monoisotopic): 310.1169 | AlogP: 4.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 0.49 |
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):