| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590219
Max Phase: Preclinical
Molecular Formula: C23H25N3O5
Molecular Weight: 423.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CONC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
Standard InChI: InChI=1S/C23H25N3O5/c1-31-25-23(30)21(28)18(14-16-8-4-2-5-9-16)24-22(29)19-12-13-20(27)26(19)15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,24,29)(H,25,30)/t18?,19-/m1/s1
Standard InChI Key: TZBYOYZAEWCZKP-MUMRKEEXSA-N
Associated Targets(Human)
Calpain 1 1269 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 423.47 | Molecular Weight (Monoisotopic): 423.1794 | AlogP: 1.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.81 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.55 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.47 |
References
| 1. Jantos K, Kling A, Mack H, Hornberger W, Moeller A, Nimmrich V, Lao Y, Nijsen M.. (2019) Discovery of ABT-957: 1-Benzyl-5-oxopyrrolidine-2-carboxamides as selective calpain inhibitors with enhanced metabolic stability., 29 (15): [PMID:31133534] [10.1016/j.bmcl.2019.05.034] |
Source
Source(1):