ID: ALA609730
Chembl Id: CHEMBL609730
PubChem CID: 24860414
Max Phase: Preclinical
Molecular Formula: C14H19NO5
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C14H19NO5/c1-2-3-4-5-6-9-20-13-8-7-11(14(16)17)10-12(13)15(18)19/h7-8,10H,2-6,9H2,1H3,(H,16,17)
Standard InChI Key: VARRQJYVGSIUHU-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: 281.31 | Molecular Weight (Monoisotopic): 281.1263 | AlogP: 3.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.81 | CX Basic pKa: ┄ | CX LogP: 4.07 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: -0.74 |
| 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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