| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1921829
Max Phase: Preclinical
Molecular Formula: C28H35N3O6
Molecular Weight: 509.60
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
Standard InChI: InChI=1S/C28H35N3O6/c1-19(2)25-27(34)29-22(17-32)10-6-7-15-36-23-13-11-20(12-14-23)16-24(26(33)31-25)30-28(35)37-18-21-8-4-3-5-9-21/h3-5,8-9,11-14,17,19,22,24-25H,6-7,10,15-16,18H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t22-,24-,25-/m0/s1
Standard InChI Key: KWIMSNWCFJCSKX-HVCNVCAESA-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: 509.60 | Molecular Weight (Monoisotopic): 509.2526 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.96 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.53 | Np Likeness Score: 0.92 |
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):