| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA565957
Max Phase: Preclinical
Molecular Formula: C12H11F3O3
Molecular Weight: 260.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(CC(=O)C(F)(F)F)Cc1ccccc1
Standard InChI: InChI=1S/C12H11F3O3/c13-12(14,15)10(16)7-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)
Standard InChI Key: YFBZRNCKPGDTBO-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase A1 146 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: 260.21 | Molecular Weight (Monoisotopic): 260.0660 | AlogP: 2.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -0.08 |
References
| 1. Wang SF, Tian GR, Zhang WZ, Jin JY.. (2009) Characterization of alpha-nitromethyl ketone as a new zinc-binding group based on structural analysis of its complex with carboxypeptidase A., 19 (17): [PMID:19646864] [10.1016/j.bmcl.2009.07.060] |
Source
Source(1):