ID: ALA1161943
Chembl Id: CHEMBL1161943
PubChem CID: 19834835
Max Phase: Preclinical
Molecular Formula: C15H20O2
Molecular Weight: 232.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC/C=C/c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C15H20O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h7-12H,2-6H2,1H3,(H,16,17)/b8-7+
Standard InChI Key: JTHZAVVKBXFKBL-BQYQJAHWSA-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: 232.32 | Molecular Weight (Monoisotopic): 232.1463 | AlogP: 4.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.14 | CX Basic pKa: ┄ | CX LogP: 4.98 | CX LogD: 1.90 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 0.82 |
| 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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