| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280915
Max Phase: Preclinical
Molecular Formula: C30H41N5O8S
Molecular Weight: 631.75
Associated Items:
Representations
Canonical SMILES: CCC(C)N(Cc1cn(CCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C30H41N5O8S/c1-4-20(2)35(44(40,41)25-13-11-23(12-14-25)22-9-6-5-7-10-22)18-24-17-34(33-32-24)15-8-16-42-30-27(31-21(3)37)29(39)28(38)26(19-36)43-30/h5-7,9-14,17,20,26-30,36,38-39H,4,8,15-16,18-19H2,1-3H3,(H,31,37)/t20?,26-,27-,28-,29-,30-/m1/s1
Standard InChI Key: XQVUMIZAUSGCLY-JNUPWONPSA-N
Associated Targets(Human)
ADAMTS5 711 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 631.75 | Molecular Weight (Monoisotopic): 631.2676 | AlogP: 1.28 | #Rotatable Bonds: 14 |
| Polar Surface Area: 176.34 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 0.05 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.19 | Np Likeness Score: -0.48 |
References
| 1. Cuffaro D, Ciccone L, Rossello A, Nuti E, Santamaria S.. (2022) Targeting Aggrecanases for Osteoarthritis Therapy: From Zinc Chelation to Exosite Inhibition., 65 (20.0): [PMID:36250680] [10.1021/acs.jmedchem.2c01177] |
Source
Source(1):