| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282974
Max Phase: Preclinical
Molecular Formula: C10H7NO2S
Molecular Weight: 205.24
Associated Items:
Representations
Canonical SMILES: O=C(O)c1c[nH]c2ccccc2c1=S
Standard InChI: InChI=1S/C10H7NO2S/c12-10(13)7-5-11-8-4-2-1-3-6(8)9(7)14/h1-5H,(H,11,14)(H,12,13)
Standard InChI Key: QXIOAYSRXMTILZ-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 12 1130 Activities
Molecule Features
| 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 |
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: 205.24 | Molecular Weight (Monoisotopic): 205.0197 | AlogP: 2.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.09 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.39 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: 0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: -0.25 |
References
| 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
Source(1):