| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1921824
Max Phase: Preclinical
Molecular Formula: C25H30FN3O6S
Molecular Weight: 519.60
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCC[C@@H](C=O)NC1=O
Standard InChI: InChI=1S/C25H30FN3O6S/c1-16(2)23-25(32)27-19(15-30)4-3-13-35-20-9-5-17(6-10-20)14-22(24(31)28-23)29-36(33,34)21-11-7-18(26)8-12-21/h5-12,15-16,19,22-23,29H,3-4,13-14H2,1-2H3,(H,27,32)(H,28,31)/t19-,22-,23-/m0/s1
Standard InChI Key: BCNSUVPKYDTBNV-VJBMBRPKSA-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: 519.60 | Molecular Weight (Monoisotopic): 519.1839 | AlogP: 1.71 | #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: 2.20 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: 0.44 |
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):