| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218499
Max Phase: Preclinical
Molecular Formula: C17H19ClN4
Molecular Weight: 314.82
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CN(Cc1ccc(Cl)cc1)c1nccc(C#N)n1
Standard InChI: InChI=1S/C17H19ClN4/c1-17(2,3)12-22(11-13-4-6-14(18)7-5-13)16-20-9-8-15(10-19)21-16/h4-9H,11-12H2,1-3H3
Standard InChI Key: OMDYBJVPBFLSEL-UHFFFAOYSA-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: 314.82 | Molecular Weight (Monoisotopic): 314.1298 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.50 |
References
| 1. Jia Y, Wang K, Wang H, Zhang B, Yang K, Zhang Z, Dong H, Wang J.. (2022) Discovery of selective covalent cathepsin K inhibitors containing novel 4-cyanopyrimidine warhead based on quantum chemical calculations and binding mode analysis., 74 [PMID:36270112] [10.1016/j.bmc.2022.117053] |
Source
Source(1):