ID: ALA1161947
Chembl Id: CHEMBL1161947
PubChem CID: 13354730
Max Phase: Preclinical
Molecular Formula: C15H22O4
Molecular Weight: 266.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCOc1ccc(C(=O)O)cc1OC
Standard InChI: InChI=1S/C15H22O4/c1-3-4-5-6-7-10-19-13-9-8-12(15(16)17)11-14(13)18-2/h8-9,11H,3-7,10H2,1-2H3,(H,16,17)
Standard InChI Key: UEVVWVXGDYTQKF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 266.34 | Molecular Weight (Monoisotopic): 266.1518 | AlogP: 3.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.14 | CX Basic pKa: ┄ | CX LogP: 3.97 | CX LogD: 0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -0.05 |
| 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(1):
