| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA568460
Max Phase: Preclinical
Molecular Formula: C12H14O3
Molecular Weight: 206.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CC(Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C12H14O3/c1-9(13)7-11(12(14)15)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
Standard InChI Key: VBBPOVJFGOYZPA-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: 206.24 | Molecular Weight (Monoisotopic): 206.0943 | AlogP: 1.91 | #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: 4.52 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: -0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: 0.40 |
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):