| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1921834
Max Phase: Preclinical
Molecular Formula: C29H37N3O6S
Molecular Weight: 555.70
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
Standard InChI: InChI=1S/C29H37N3O6S/c1-20(2)26-28(35)30-23(17-33)19-39-15-7-6-14-37-24-12-10-21(11-13-24)16-25(27(34)32-26)31-29(36)38-18-22-8-4-3-5-9-22/h3-5,8-13,17,20,23,25-26H,6-7,14-16,18-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t23-,25+,26+/m1/s1
Standard InChI Key: ZRUXRWSDTRMKSB-AFESJLNVSA-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: 555.70 | Molecular Weight (Monoisotopic): 555.2403 | AlogP: 3.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.07 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.48 | Np Likeness Score: 0.79 |
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):