| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588337
Max Phase: Preclinical
Molecular Formula: C26H26F3N3O4
Molecular Weight: 501.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C26H26F3N3O4/c27-26(28,29)19-9-5-4-8-17(19)15-32-21(12-13-22(32)33)24(35)31-20(14-16-6-2-1-3-7-16)23(34)25(36)30-18-10-11-18/h1-9,18,20-21H,10-15H2,(H,30,36)(H,31,35)/t20?,21-/m1/s1
Standard InChI Key: ZEDZGQIOOYKDAB-BPGUCPLFSA-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: 501.51 | Molecular Weight (Monoisotopic): 501.1875 | AlogP: 2.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.91 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -0.82 |
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):