| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592411
Max Phase: Preclinical
Molecular Formula: C23H22F3N3O5
Molecular Weight: 477.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1cccc(OC(F)(F)F)c1
Standard InChI: InChI=1S/C23H22F3N3O5/c24-23(25,26)34-16-8-4-7-15(11-16)13-29-18(9-10-19(29)30)22(33)28-17(20(31)21(27)32)12-14-5-2-1-3-6-14/h1-8,11,17-18H,9-10,12-13H2,(H2,27,32)(H,28,33)/t17?,18-/m1/s1
Standard InChI Key: WVTSCZLQOATXFT-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: 477.44 | Molecular Weight (Monoisotopic): 477.1512 | AlogP: 1.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 118.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.82 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -0.73 |
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):