| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA308321
Max Phase: Preclinical
Molecular Formula: C13H16ClNO
Molecular Weight: 237.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H](/C=C/CCl)Cc1ccccc1
Standard InChI: InChI=1S/C13H16ClNO/c1-11(16)15-13(8-5-9-14)10-12-6-3-2-4-7-12/h2-8,13H,9-10H2,1H3,(H,15,16)/b8-5+/t13-/m1/s1
Standard InChI Key: GIAJIDCVVOLNHS-OQHXTRMZSA-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: 237.73 | Molecular Weight (Monoisotopic): 237.0920 | AlogP: 2.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: 0.05 |
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):