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ID: ALA1475828
Max Phase: Preclinical
Molecular Formula: C21H17NO2S2
Molecular Weight: 379.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1
Standard InChI: InChI=1S/C21H17NO2S2/c1-24-15-10-12-16(13-11-15)25-14-21(23)22-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)22/h2-13H,14H2,1H3
Standard InChI Key: OPJAAOUABCWNKP-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 379.51 | Molecular Weight (Monoisotopic): 379.0701 | AlogP: 5.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.26 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
