ID: ALA4217409
Chembl Id: CHEMBL4217409
PubChem CID: 56936222
Max Phase: Preclinical
Molecular Formula: C17H32O
Molecular Weight: 252.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC/C=C\CCCCCCCC(C)=O
Standard InChI: InChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h8-9H,3-7,10-16H2,1-2H3/b9-8-
Standard InChI Key: KZXNFRBVPGNOIW-HJWRWDBZSA-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: 252.44 | Molecular Weight (Monoisotopic): 252.2453 | AlogP: 5.83 | #Rotatable Bonds: 13 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.22 | CX LogD: 6.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.30 | Np Likeness Score: 0.98 |
| 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):
