| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283673
Max Phase: Preclinical
Molecular Formula: C14H22N2O5S2
Molecular Weight: 362.47
Associated Items:
Representations
Canonical SMILES: CCCN(C(CSC)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
Standard InChI: InChI=1S/C14H22N2O5S2/c1-4-9-16(13(10-22-3)14(17)15-18)23(19,20)12-7-5-11(21-2)6-8-12/h5-8,13,18H,4,9-10H2,1-3H3,(H,15,17)
Standard InChI Key: SEQVAMXVLPWEFB-UHFFFAOYSA-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 |
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Properties
| Molecular Weight: 362.47 | Molecular Weight (Monoisotopic): 362.0970 | AlogP: 1.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: 1.40 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -1.00 |
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):