ID: ALA46455
Chembl Id: CHEMBL46455
PubChem CID: 44290063
Max Phase: Preclinical
Molecular Formula: C17H34O3S
Molecular Weight: 318.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC[S+]([O-])CCCCCCCCC(=O)O
Standard InChI: InChI=1S/C17H34O3S/c1-2-3-4-5-9-12-15-21(20)16-13-10-7-6-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19)
Standard InChI Key: GVTZRCXJWFEGSF-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: 318.52 | Molecular Weight (Monoisotopic): 318.2229 | AlogP: 4.91 | #Rotatable Bonds: 16 |
| Polar Surface Area: 60.36 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.54 | CX Basic pKa: ┄ | CX LogP: 4.23 | CX LogD: 1.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.32 | Np Likeness Score: 0.39 |
| 1. Rahman MD, Ziering DL, Mannarelli SJ, Swartz KL, Huang DS, Pascal RA.. (1988) Effects of sulfur-containing analogues of stearic acid on growth and fatty acid biosynthesis in the protozoan Crithidia fasciculata., 31 (8): [PMID:3398003] [10.1021/jm00403a029] |
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