| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877513
Max Phase: Preclinical
Molecular Formula: C15H11NO3
Molecular Weight: 253.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)c1cc2ccc(O)cc2o1
Standard InChI: InChI=1S/C15H11NO3/c17-12-7-6-10-8-14(19-13(10)9-12)15(18)16-11-4-2-1-3-5-11/h1-9,17H,(H,16,18)
Standard InChI Key: PPGZIDLXIYRFTM-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: 253.26 | Molecular Weight (Monoisotopic): 253.0739 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.68 |
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):