| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA16143
Max Phase: Preclinical
Molecular Formula: C16H11ClO2
Molecular Weight: 270.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc(Cl)ccc1Cc1cccc2ccccc12
Standard InChI: InChI=1S/C16H11ClO2/c17-15-9-8-13(16(18)19-15)10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2
Standard InChI Key: XUGDZUAYRXTTJW-UHFFFAOYSA-N
Associated Targets(Human)
Chymotrypsin C 381 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: 270.71 | Molecular Weight (Monoisotopic): 270.0448 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.21 | Molecular Species: | 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: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -0.37 |
References
| 1. Boulanger WA, Katzenellenbogen JA.. (1986) Structure-activity study of 6-substituted 2-pyranones as inactivators of alpha-chymotrypsin., 29 (7): [PMID:3806568] [10.1021/jm00157a007] |
Source
Source(1):