| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218839
Max Phase: Preclinical
Molecular Formula: C15H19N5S
Molecular Weight: 301.42
Associated Items:
Representations
Canonical SMILES: Cc1ncc(CN(CC(C)(C)C)c2nccc(C#N)n2)s1
Standard InChI: InChI=1S/C15H19N5S/c1-11-18-8-13(21-11)9-20(10-15(2,3)4)14-17-6-5-12(7-16)19-14/h5-6,8H,9-10H2,1-4H3
Standard InChI Key: MBZOKGMNPNYMSM-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: 301.42 | Molecular Weight (Monoisotopic): 301.1361 | AlogP: 3.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.22 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.81 |
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):