| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA55522
Max Phase: Preclinical
Molecular Formula: C22H20ClN5O9S2
Molecular Weight: 598.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1)NO
Standard InChI: InChI=1S/C22H20ClN5O9S2/c23-16-6-10-19(11-7-16)38(34,35)26-22(30)24-17-2-1-3-20(12-17)39(36,37)27(14-21(29)25-31)13-15-4-8-18(9-5-15)28(32)33/h1-12,31H,13-14H2,(H,25,29)(H2,24,26,30)
Standard InChI Key: HGCCQMHYESJBML-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: 598.02 | Molecular Weight (Monoisotopic): 597.0391 | AlogP: 2.45 | #Rotatable Bonds: 10 |
| Polar Surface Area: 205.12 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.60 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -1.89 |
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):