| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283337
Max Phase: Preclinical
Molecular Formula: C18H18O5S2
Molecular Weight: 378.47
Associated Items:
Representations
Canonical SMILES: COC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
Standard InChI: InChI=1S/C18H18O5S2/c1-22-18(19)10-13-2-4-14(5-3-13)23-15-6-8-17(9-7-15)25(20,21)12-16-11-24-16/h2-9,16H,10-12H2,1H3
Standard InChI Key: YYYRIEDYISPXFA-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 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: 378.47 | Molecular Weight (Monoisotopic): 378.0596 | AlogP: 3.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -0.61 |
References
| 1. Baidya SK, Amin SA, Jha T.. (2021) Outline of gelatinase inhibitors as anti-cancer agents: A patent mini-review for 2010-present., 213 [PMID:33279289] [10.1016/j.ejmech.2020.113044] |
Source
Source(1):