| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437186
Max Phase: Preclinical
Molecular Formula: C23H20F3N3O2S
Molecular Weight: 459.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(C(F)(F)F)cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C23H20F3N3O2S/c24-23(25,26)19-10-12-20(13-11-19)31-15-21(30)28-29-22(32)27-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,28,30)(H2,27,29,32)
Standard InChI Key: SGDRQGYYZBQWBS-UHFFFAOYSA-N
Associated Targets(Human)
ADAMTS5 711 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 459.49 | Molecular Weight (Monoisotopic): 459.1228 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.66 |
References
| 1. Maingot L, Elbakali J, Dumont J, Bosc D, Cousaert N, Urban A, Deglane G, Villoutreix B, Nagase H, Sperandio O, Leroux F, Deprez B, Deprez-Poulain R.. (2013) Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group., 69 [PMID:24044937] [10.1016/j.ejmech.2013.08.027] |
Source
Source(1):