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ID: ALA5184569
Max Phase: Preclinical
Molecular Formula: C25H21FN2O5S
Molecular Weight: 480.52
Associated Items:
Representations
Canonical SMILES: O=C(O)CN(CC1c2ccccc2C=Cc2ccccc21)C(=O)NS(=O)(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C25H21FN2O5S/c26-19-11-13-20(14-12-19)34(32,33)27-25(31)28(16-24(29)30)15-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23/h1-14,23H,15-16H2,(H,27,31)(H,29,30)
Standard InChI Key: XJBCYCWPLLYLPI-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Matrix metalloproteinase 8 1942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Collagenase ColH 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 480.52 | Molecular Weight (Monoisotopic): 480.1155 | AlogP: 3.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.78 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.97 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: -0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -0.67 |
References
| 1. Alhayek A, Abdelsamie AS, Schönauer E, Camberlein V, Hutterer E, Posselt G, Serwanja J, Blöchl C, Huber CG, Haupenthal J, Brandstetter H, Wessler S, Hirsch AKH.. (2022) Discovery and Characterization of Synthesized and FDA-Approved Inhibitors of Clostridial and Bacillary Collagenases., 65 (19.0): [PMID:36154055] [10.1021/acs.jmedchem.2c00785] |
Source
Source(1):