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ID: ALA52531
Max Phase: Preclinical
Molecular Formula: C17H18N4O7S
Molecular Weight: 422.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C17H18N4O7S/c1-12-2-8-15(9-3-12)29(27,28)19-17(23)20(11-16(22)18-24)10-13-4-6-14(7-5-13)21(25)26/h2-9,24H,10-11H2,1H3,(H,18,22)(H,19,23)
Standard InChI Key: WEACEEZKOJLZFG-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 Activities
Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase 8 1942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 422.42 | Molecular Weight (Monoisotopic): 422.0896 | AlogP: 1.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 158.95 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.25 | CX Basic pKa: | CX LogP: 1.53 | CX LogD: 0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -1.48 |
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):