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ID: ALA299091
Max Phase: Preclinical
Molecular Formula: C18H21N3O6S
Molecular Weight: 407.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c(C)c1
Standard InChI: InChI=1S/C18H21N3O6S/c1-12-8-13(2)18(14(3)9-12)28(26,27)20(11-17(22)19-23)10-15-4-6-16(7-5-15)21(24)25/h4-9,23H,10-11H2,1-3H3,(H,19,22)
Standard InChI Key: QFPRVWUEWDLNPU-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: 407.45 | Molecular Weight (Monoisotopic): 407.1151 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.74 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.56 |
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):