| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437176
Max Phase: Preclinical
Molecular Formula: C22H20N4O4S
Molecular Weight: 436.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C22H20N4O4S/c27-21(15-30-20-12-10-19(11-13-20)26(28)29)24-25-22(31)23-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,24,27)(H2,23,25,31)
Standard InChI Key: KJALSVFTRLSJQE-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: 436.49 | Molecular Weight (Monoisotopic): 436.1205 | AlogP: 3.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.30 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -1.74 |
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):