ID: ALA1162329
Chembl Id: CHEMBL1162329
PubChem CID: 10058896
Max Phase: Preclinical
Molecular Formula: C8H16O4S
Molecular Weight: 208.28
Molecule Type: Small molecule
Associated Items:
Synonyms: (E)-5-Octenyl Sulfate | (E)-5-octenyl sulfate|CHEMBL1162329
Canonical SMILES: CC/C=C\CCCCOS(=O)(=O)O
Standard InChI: InChI=1S/C8H16O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h3-4H,2,5-8H2,1H3,(H,9,10,11)/b4-3-
Standard InChI Key: VWHWMQCIWRGWAE-ARJAWSKDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 208.28 | Molecular Weight (Monoisotopic): 208.0769 | AlogP: 1.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.51 | CX Basic pKa: ┄ | CX LogP: 2.28 | CX LogD: -0.10 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.39 | Np Likeness Score: 1.90 |
| 1. Aiello A, Carbonelli S, Esposito G, Fattorusso E, Iuvone T, Menna M.. (2000) Novel bioactive sulfated alkene and alkanes from the mediterranean ascidian Halocynthia papillosa., 63 (11): [PMID:11087619] [10.1021/np000281o] |
Source(1):
