| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203617
Max Phase: Preclinical
Molecular Formula: C31H35N5O4S
Molecular Weight: 573.72
Associated Items:
Representations
Canonical SMILES: COc1cccc(-n2cc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)c([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)n2)c1
Standard InChI: InChI=1S/C31H35N5O4S/c1-40-25-6-4-5-24(19-25)36-20-28(22-9-11-23(12-10-22)35-15-17-41(38,39)18-16-35)29(34-36)26-7-2-3-8-27(26)30(37)33-31(21-32)13-14-31/h4-6,9-12,19-20,26-27H,2-3,7-8,13-18H2,1H3,(H,33,37)/t26-,27-/m1/s1
Standard InChI Key: FRTVYUWXXPWHDE-KAYWLYCHSA-N
Associated Targets(Human)
Cathepsin K 3011 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: 573.72 | Molecular Weight (Monoisotopic): 573.2410 | AlogP: 4.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 1.44 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.45 | Np Likeness Score: -1.22 |
References
| 1. Ginnetti AT, Paone DV, Nanda KK, Li J, Busuek M, Johnson SA, Lu J, Soisson SM, Robinson R, Fisher J, Webber A, Wesolowski G, Ma B, Duong L, Carroll S, Burgey CS, Stachel SJ.. (2022) Lead optimization of cathepsin K inhibitors for the treatment of Osteoarthritis., 74 [PMID:35944849] [10.1016/j.bmcl.2022.128927] |
Source
Source(1):