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ID: ALA55107
Max Phase: Preclinical
Molecular Formula: C11H16N4O6S
Molecular Weight: 332.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C11H16N4O6S/c1-13(2)22(20,21)14(8-11(16)12-17)7-9-3-5-10(6-4-9)15(18)19/h3-6,17H,7-8H2,1-2H3,(H,12,16)
Standard InChI Key: OPYOHFRGHGDNSJ-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: 332.34 | Molecular Weight (Monoisotopic): 332.0791 | AlogP: -0.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.74 | CX Basic pKa: | CX LogP: -0.76 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.40 | Np Likeness Score: -1.53 |
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):