| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271173
Max Phase: Preclinical
Molecular Formula: C22H18N2O4
Molecular Weight: 374.40
Associated Items:
Representations
Canonical SMILES: O=C(NO)c1cccc2c1C(=O)N(c1ccc(OCc3ccccc3)cc1)C2
Standard InChI: InChI=1S/C22H18N2O4/c25-21(23-27)19-8-4-7-16-13-24(22(26)20(16)19)17-9-11-18(12-10-17)28-14-15-5-2-1-3-6-15/h1-12,27H,13-14H2,(H,23,25)
Standard InChI Key: ASASKKAOUHEXPK-UHFFFAOYSA-N
Associated Targets(Human)
ADAMTS5 711 Activities
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 |
|---|
Properties
| Molecular Weight: 374.40 | Molecular Weight (Monoisotopic): 374.1267 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.73 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.86 |
References
| 1. Cuffaro D, Ciccone L, Rossello A, Nuti E, Santamaria S.. (2022) Targeting Aggrecanases for Osteoarthritis Therapy: From Zinc Chelation to Exosite Inhibition., 65 (20.0): [PMID:36250680] [10.1021/acs.jmedchem.2c01177] |
Source
Source(1):