| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4452785
Max Phase: Preclinical
Molecular Formula: C31H23Cl2F3O6S
Molecular Weight: 651.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(=O)c2ccc(S[C@@H](/C=C/C=C\CCOc3ccc(Cl)c(Cl)c3)[C@H](O)c3cccc(C(F)(F)F)c3)cc2o1
Standard InChI: InChI=1S/C31H23Cl2F3O6S/c32-23-12-9-20(15-24(23)33)41-13-4-2-1-3-8-28(29(38)18-6-5-7-19(14-18)31(34,35)36)43-21-10-11-22-25(37)17-27(30(39)40)42-26(22)16-21/h1-3,5-12,14-17,28-29,38H,4,13H2,(H,39,40)/b2-1-,8-3+/t28-,29+/m0/s1
Standard InChI Key: MGBCYGLRUZPXSX-RRMDEAQUSA-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: 651.49 | Molecular Weight (Monoisotopic): 650.0544 | AlogP: 8.59 | #Rotatable Bonds: 11 |
| Polar Surface Area: 96.97 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.98 | CX Basic pKa: | CX LogP: 7.87 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.10 | Np Likeness Score: -0.16 |
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):