ID: ALA1161946
Chembl Id: CHEMBL1161946
PubChem CID: 24860411
Max Phase: Preclinical
Molecular Formula: C14H20O4
Molecular Weight: 252.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCOc1ccc(C(=O)O)cc1O
Standard InChI: InChI=1S/C14H20O4/c1-2-3-4-5-6-9-18-13-8-7-11(14(16)17)10-12(13)15/h7-8,10,15H,2-6,9H2,1H3,(H,16,17)
Standard InChI Key: UXVWKUJCNCLAKT-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: 252.31 | Molecular Weight (Monoisotopic): 252.1362 | AlogP: 3.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.14 | CX Basic pKa: ┄ | CX LogP: 3.83 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 0.36 |
| 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] |
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