| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA73547
Max Phase: Preclinical
Molecular Formula: C21H23FN2O3
Molecular Weight: 370.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)OCc1ccccc1)N[C@H](/C=C/CF)Cc1ccccc1
Standard InChI: InChI=1S/C21H23FN2O3/c22-13-7-12-19(14-17-8-3-1-4-9-17)24-20(25)15-23-21(26)27-16-18-10-5-2-6-11-18/h1-12,19H,13-16H2,(H,23,26)(H,24,25)/b12-7+/t19-/m1/s1
Standard InChI Key: KGHXGOGGDUQZEK-LKQLOZHYSA-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: 370.42 | Molecular Weight (Monoisotopic): 370.1693 | AlogP: 3.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.66 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.41 |
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):