| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437181
Max Phase: Preclinical
Molecular Formula: C23H23N3O3S
Molecular Weight: 421.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCC(=O)NNC(=S)NCc2ccc(-c3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C23H23N3O3S/c1-28-20-11-13-21(14-12-20)29-16-22(27)25-26-23(30)24-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,25,27)(H2,24,26,30)
Standard InChI Key: AGHQNFUMFHJXCI-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: 421.52 | Molecular Weight (Monoisotopic): 421.1460 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.70 | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.44 |
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):