| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591200
Max Phase: Preclinical
Molecular Formula: C22H23N3O4
Molecular Weight: 393.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
Standard InChI: InChI=1S/C22H23N3O4/c23-21(28)20(27)17(13-15-7-3-1-4-8-15)24-22(29)18-11-12-19(26)25(18)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,23,28)(H,24,29)/t17?,18-/m1/s1
Standard InChI Key: YTVFDUBYOHFAKS-QRWMCTBCSA-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: 393.44 | Molecular Weight (Monoisotopic): 393.1689 | AlogP: 0.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.43 | CX Basic pKa: | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.43 |
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):