ID: ALA1161949
Chembl Id: CHEMBL1161949
PubChem CID: 14368760
Max Phase: Preclinical
Molecular Formula: C14H20O3
Molecular Weight: 236.31
Molecule Type: Small molecule
Associated Items:
Synonyms: 3-(Heptyloxy)Benzoate | 3-(Heptyloxy)Benzoic Acid | 3-(Heptyloxy)benzoic Acid|3-(heptyloxy)benzoate|3-heptyloxybenzoate|3-heptyloxybenzoic acid|SCHEMBL7047692|CHEMBL1161949|FOFZVIUYGPBWLV-UHFFFAOYSA-N|AKOS005288423|DB07355|PD005315|NS00071243|Q27096578|AI7
Canonical SMILES: CCCCCCCOc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
Standard InChI Key: FOFZVIUYGPBWLV-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: 236.31 | Molecular Weight (Monoisotopic): 236.1412 | AlogP: 3.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.84 | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.70 | Np Likeness Score: -0.37 |
| 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] |
| 2. Mansoor UF, Vitharana D, Reddy PA, Daubaras DL, McNicholas P, Orth P, Black T, Siddiqui MA.. (2011) Design and synthesis of potent Gram-negative specific LpxC inhibitors., 21 (4): [PMID:21273067] [10.1016/j.bmcl.2010.12.111] |
Source(1):
