ID: ALA5273420
Chembl Id: CHEMBL5273420
Max Phase: Preclinical
Molecular Formula: C9H6O2S
Molecular Weight: 178.21
Associated Items:
Canonical SMILES: Oc1coc2ccccc2c1=S
Standard InChI: InChI=1S/C9H6O2S/c10-7-5-11-8-4-2-1-3-6(8)9(7)12/h1-5,10H
Standard InChI Key: OZTXQDMTBCNFFV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 178.21 | Molecular Weight (Monoisotopic): 178.0089 | AlogP: 2.87 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 33.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.62 | CX Basic pKa: ┄ | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: 0.27 |
| 1. Arshad JZ, Hanif M.. (2022) Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors., 13 (10.0): [PMID:36325396] [10.1039/d2md00175f] |
Source(1):
