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ID: ALA53044
Max Phase: Preclinical
Molecular Formula: C15H14N4O8S
Molecular Weight: 410.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1)NO
Standard InChI: InChI=1S/C15H14N4O8S/c20-15(16-21)10-17(9-11-4-6-12(7-5-11)18(22)23)28(26,27)14-3-1-2-13(8-14)19(24)25/h1-8,21H,9-10H2,(H,16,20)
Standard InChI Key: WPXAJFJACNOICK-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: 410.36 | Molecular Weight (Monoisotopic): 410.0532 | AlogP: 1.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 172.99 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.74 | CX Basic pKa: | CX LogP: 1.30 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -1.77 |
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):