| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437175
Max Phase: Preclinical
Molecular Formula: C23H21ClN4O2S
Molecular Weight: 452.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)NCc1ccc(-c2ccccc2)cc1)C1CNc2cc(Cl)ccc2O1
Standard InChI: InChI=1S/C23H21ClN4O2S/c24-18-10-11-20-19(12-18)25-14-21(30-20)22(29)27-28-23(31)26-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-12,21,25H,13-14H2,(H,27,29)(H2,26,28,31)
Standard InChI Key: AMBNHRKSVDUTMT-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: 452.97 | Molecular Weight (Monoisotopic): 452.1074 | AlogP: 3.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.48 | CX Basic pKa: 3.44 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.16 |
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):