| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437177
Max Phase: Preclinical
Molecular Formula: C26H23N3O2S
Molecular Weight: 441.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1cccc2ccccc12)NNC(=S)NCc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C26H23N3O2S/c30-25(18-31-24-12-6-10-22-9-4-5-11-23(22)24)28-29-26(32)27-17-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-16H,17-18H2,(H,28,30)(H2,27,29,32)
Standard InChI Key: VXLGCXWTFVIBOF-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: 441.56 | Molecular Weight (Monoisotopic): 441.1511 | AlogP: 4.58 | #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: 11.00 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.40 |
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):