| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA308013
Max Phase: Preclinical
Molecular Formula: C23H26FN3O4
Molecular Weight: 427.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](/C=C/CF)Cc1ccccc1
Standard InChI: InChI=1S/C23H26FN3O4/c24-13-7-12-20(14-18-8-3-1-4-9-18)27-22(29)16-25-21(28)15-26-23(30)31-17-19-10-5-2-6-11-19/h1-12,20H,13-17H2,(H,25,28)(H,26,30)(H,27,29)/b12-7+/t20-/m1/s1
Standard InChI Key: CYCWNUHFFZNJNW-ACGJQVIASA-N
Associated Targets(Human)
Beta-chymotrypsin 261 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 427.48 | Molecular Weight (Monoisotopic): 427.1907 | AlogP: 2.28 | #Rotatable Bonds: 11 |
| Polar Surface Area: 96.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -0.47 |
References
| 1. Ohba T, Ikeda E, Wakayama J, Takei H. (1996) Irreversible inhibitions of serine proteases by peptidyl allylic halide derivatives, 6 (3): [10.1016/0960-894X(95)00592-H] |
Source
Source(1):