| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590202
Max Phase: Preclinical
Molecular Formula: C28H27N3O4
Molecular Weight: 469.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
Standard InChI: InChI=1S/C28H27N3O4/c32-25-17-16-24(31(25)19-21-12-6-2-7-13-21)27(34)30-23(18-20-10-4-1-5-11-20)26(33)28(35)29-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,35)(H,30,34)/t23?,24-/m1/s1
Standard InChI Key: VXOORXCYBKCEIX-XMMISQBUSA-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: 469.54 | Molecular Weight (Monoisotopic): 469.2002 | AlogP: 3.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -0.66 |
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):