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ID: ALA2385481
Max Phase: Preclinical
Molecular Formula: C13H18N2O4S
Molecular Weight: 298.36
Molecule Type: Small molecule
Associated Items:
ID: ALA2385481
Max Phase: Preclinical
Molecular Formula: C13H18N2O4S
Molecular Weight: 298.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccccc1
Standard InChI: InChI=1S/C13H18N2O4S/c16-13(14-17)12-7-4-9-15(12)20(18,19)10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,14,16)/t12-/m1/s1
Standard InChI Key: FTQOZDRDOVWSBK-GFCCVEGCSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 298.36 | Molecular Weight (Monoisotopic): 298.0987 | AlogP: 0.53 | #Rotatable Bonds: 5 |
Polar Surface Area: 86.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.71 | CX Basic pKa: | CX LogP: 0.36 | CX LogD: 0.34 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: -1.25 |
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] |
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