| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA310682
Max Phase: Preclinical
Molecular Formula: C12H11IO2
Molecular Weight: 314.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCC(c2ccccc2)/C(=C\I)O1
Standard InChI: InChI=1S/C12H11IO2/c13-8-11-10(6-7-12(14)15-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/b11-8+
Standard InChI Key: YRQGHLWYPKIKJR-DHZHZOJOSA-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: 314.12 | Molecular Weight (Monoisotopic): 313.9804 | AlogP: 3.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.59 | Np Likeness Score: 0.94 |
References
| 1. Sofia MJ, Katzenellenbogen JA.. (1986) Enol lactone inhibitors of serine proteases. The effect of regiochemistry on the inactivation behavior of phenyl-substituted (halomethylene)tetra- and -dihydrofuranones and (halomethylene)tetrahydropyranones toward alpha-chymotrypsin: stable acyl enzyme intermediate., 29 (2): [PMID:3512826] [10.1021/jm00152a011] |
Source
Source(1):