| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4877937
Max Phase: Preclinical
Molecular Formula: C21H14Cl2N2O3S
Molecular Weight: 445.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2cc(O)c(O)cc2s1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H14Cl2N2O3S/c22-13-5-1-11(2-6-13)19(12-3-7-14(23)8-4-12)20(28)25-21-24-15-9-16(26)17(27)10-18(15)29-21/h1-10,19,26-27H,(H,24,25,28)
Standard InChI Key: VHZRMIJXJMVSNK-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 385 Activities
Dengue virus type 2 NS3 protein 2214 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: 445.33 | Molecular Weight (Monoisotopic): 444.0102 | AlogP: 5.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.68 | CX Basic pKa: 0.17 | CX LogP: 6.15 | CX LogD: 5.96 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -1.24 |
References
| 1. Maus H, Barthels F, Hammerschmidt SJ, Kopp K, Millies B, Gellert A, Ruggieri A, Schirmeister T.. (2021) SAR of novel benzothiazoles targeting an allosteric pocket of DENV and ZIKV NS2B/NS3 proteases., 47 [PMID:34509861] [10.1016/j.bmc.2021.116392] |
Source
Source(1):