| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270698
Max Phase: Preclinical
Molecular Formula: C18H18F3NO8S
Molecular Weight: 465.40
Associated Items:
Representations
Canonical SMILES: O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@@H](O)CO
Standard InChI: InChI=1S/C18H18F3NO8S/c19-18(20,21)30-14-3-1-12(2-4-14)29-13-5-7-15(8-6-13)31(27,28)10-16(17(25)9-23)22(26)11-24/h1-8,11,16-17,23,25-26H,9-10H2/t16?,17-/m0/s1
Standard InChI Key: UWWZSLPTPKEDCJ-DJNXLDHESA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 Activities
Matrix metalloproteinase-2 6627 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 465.40 | Molecular Weight (Monoisotopic): 465.0705 | AlogP: 1.72 | #Rotatable Bonds: 10 |
| Polar Surface Area: 133.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: | CX LogP: 1.61 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.56 |
References
| 1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T.. (2020) Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview., 194 [PMID:32224379] [10.1016/j.ejmech.2020.112260] |
Source
Source(1):