| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA301177
Max Phase: Preclinical
Molecular Formula: C22H19FN4O9S2
Molecular Weight: 566.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1
Standard InChI: InChI=1S/C22H19FN4O9S2/c23-16-6-10-19(11-7-16)37(33,34)25-22(30)24-17-2-1-3-20(12-17)38(35,36)26(14-21(28)29)13-15-4-8-18(9-5-15)27(31)32/h1-12H,13-14H2,(H,28,29)(H2,24,25,30)
Standard InChI Key: YDCLZJDJJGSFJZ-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 Activities
Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase 8 1942 Activities
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Matrix metalloproteinase 9 6779 Activities
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Collagenase 153 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 566.55 | Molecular Weight (Monoisotopic): 566.0577 | AlogP: 2.52 | #Rotatable Bonds: 10 |
| Polar Surface Area: 193.09 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.36 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: -1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -1.91 |
References
| 1. Scozzafava A, Supuran CT.. (2000) Protease inhibitors: synthesis of potent bacterial collagenase and matrix metalloproteinase inhibitors incorporating N-4-nitrobenzylsulfonylglycine hydroxamate moieties., 43 (9): [PMID:10794702] [10.1021/jm990594k] |
Source
Source(1):