ID: ALA5266394
Chembl Id: CHEMBL5266394
Max Phase: Preclinical
Molecular Formula: C7H9NO3S2
Molecular Weight: 219.29
Associated Items:
Canonical SMILES: CS(=O)(=O)Cc1cccc(=S)n1O
Standard InChI: InChI=1S/C7H9NO3S2/c1-13(10,11)5-6-3-2-4-7(12)8(6)9/h2-4,9H,5H2,1H3
Standard InChI Key: TVDNRHFZLNNPHM-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: 219.29 | Molecular Weight (Monoisotopic): 219.0024 | AlogP: 1.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.05 | CX Basic pKa: ┄ | CX LogP: -0.57 | CX LogD: -0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.60 | Np Likeness Score: -1.01 |
| 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):
