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ID: ALA561963
Max Phase: Preclinical
Molecular Formula: C23H32N2O5S
Molecular Weight: 448.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1
Standard InChI: InChI=1S/C23H32N2O5S/c1-15(2)18-7-9-19(10-8-18)20-11-13-21(14-12-20)31(28,29)25(30-17(5)6)22(16(3)4)23(26)24-27/h7-17,22,27H,1-6H3,(H,24,26)
Standard InChI Key: UMEYNLZNXJZVAP-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 16 81 Activities
ADAM17 3550 Activities
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Matrix metalloproteinase 13 4133 Activities
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Matrix metalloproteinase-2 6627 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: 448.59 | Molecular Weight (Monoisotopic): 448.2032 | AlogP: 4.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.69 | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.95 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.58 |
References
| 1. Nuti E, Casalini F, Avramova SI, Santamaria S, Cercignani G, Marinelli L, La Pietra V, Novellino E, Orlandini E, Nencetti S, Tuccinardi T, Martinelli A, Lim NH, Visse R, Nagase H, Rossello A.. (2009) N-O-isopropyl sulfonamido-based hydroxamates: design, synthesis and biological evaluation of selective matrix metalloproteinase-13 inhibitors as potential therapeutic agents for osteoarthritis., 52 (15): [PMID:19606871] [10.1021/jm900261f] |
Source
Source(1):