| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1921825
Max Phase: Preclinical
Molecular Formula: C26H32FN3O6S
Molecular Weight: 533.62
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
Standard InChI: InChI=1S/C26H32FN3O6S/c1-17(2)24-26(33)28-20(16-31)5-3-4-14-36-21-10-6-18(7-11-21)15-23(25(32)29-24)30-37(34,35)22-12-8-19(27)9-13-22/h6-13,16-17,20,23-24,30H,3-5,14-15H2,1-2H3,(H,28,33)(H,29,32)/t20-,23-,24-/m0/s1
Standard InChI Key: CDUFRDZWOPTPII-OYDLWJJNSA-N
Associated Targets(Human)
CAPN2 Tchem Calpain 2 (185 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 533.62 | Molecular Weight (Monoisotopic): 533.1996 | AlogP: 2.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.65 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: 0.43 |
References
| 1. Stuart BG, Coxon JM, Morton JD, Abell AD, McDonald DQ, Aitken SG, Jones MA, Bickerstaffe R.. (2011) Molecular modeling: a search for a calpain inhibitor as a new treatment for cataractogenesis., 54 (21): [PMID:21955158] [10.1021/jm200471r] |
Source
Source(1):