| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161945
Max Phase: Preclinical
Molecular Formula: C15H22O3
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(4-(Heptyloxy)Phenyl)Acetate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCOc1ccc(CC(=O)O)cc1
Standard InChI: InChI=1S/C15H22O3/c1-2-3-4-5-6-11-18-14-9-7-13(8-10-14)12-15(16)17/h7-10H,2-6,11-12H2,1H3,(H,16,17)
Standard InChI Key: YQEHHHRXVUMHDQ-UHFFFAOYSA-N
Associated Targets(non-human)
lpxC UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase (12 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: 250.34 | Molecular Weight (Monoisotopic): 250.1569 | AlogP: 3.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -0.16 |
References
| 1. Shin H, Gennadios HA, Whittington DA, Christianson DW.. (2007) Amphipathic benzoic acid derivatives: synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC., 15 (7): [PMID:17296300] [10.1016/j.bmc.2007.01.044] |
Source
Source(1):