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ID: ALA2385489
Max Phase: Preclinical
Molecular Formula: C14H18N2O6S
Molecular Weight: 342.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C14H18N2O6S/c17-14(15-18)11-2-1-6-16(11)23(19,20)7-5-10-3-4-12-13(8-10)22-9-21-12/h3-4,8,11,18H,1-2,5-7,9H2,(H,15,17)/t11-/m0/s1
Standard InChI Key: XYXRFODFDUOQKS-NSHDSACASA-N
Associated Targets(Human)
Matrix metalloproteinase 7 1073 Activities
Matrix metalloproteinase-1 7046 Activities
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Matrix metalloproteinase 13 4133 Activities
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Matrix metalloproteinase 12 1130 Activities
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Matrix metalloproteinase 8 1942 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: 342.37 | Molecular Weight (Monoisotopic): 342.0886 | AlogP: 0.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.71 | CX Basic pKa: | CX LogP: -0.01 | CX LogD: -0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.94 |
References
| 1. Mori M, Massaro A, Calderone V, Fragai M, Luchinat C, Mordini A.. (2013) Discovery of a New Class of Potent MMP Inhibitors by Structure-Based Optimization of the Arylsulfonamide Scaffold., 4 (6): [PMID:24900710] [10.1021/ml300446a] |
Source
Source(1):