ID: ALA4206290
Chembl Id: CHEMBL4206290
PubChem CID: 5312439
Max Phase: Preclinical
Molecular Formula: C17H32O2
Molecular Weight: 268.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C\CCCCCCC(=O)O
Standard InChI: InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h9-10H,2-8,11-16H2,1H3,(H,18,19)/b10-9-
Standard InChI Key: ZBIGLIMGCLJKHN-KTKRTIGZSA-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: 268.44 | Molecular Weight (Monoisotopic): 268.2402 | AlogP: 5.72 | #Rotatable Bonds: 14 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.89 | CX Basic pKa: ┄ | CX LogP: 6.34 | CX LogD: 3.86 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.32 | Np Likeness Score: 0.92 |
| 1. Gutiérrez-García K, Neira-González A, Pérez-Gutiérrez RM, Granados-Ramírez G, Zarraga R, Wrobel K, Barona-Gómez F, Flores-Cotera LB.. (2017) Phylogenomics of 2,4-Diacetylphloroglucinol-Producing Pseudomonas and Novel Antiglycation Endophytes from Piper auritum., 80 (7): [PMID:28704049] [10.1021/acs.jnatprod.6b00823] |
Source(1):
