ID: ALA460230
Chembl Id: CHEMBL460230
PubChem CID: 10354007
Max Phase: Preclinical
Molecular Formula: C10H18O4S
Molecular Weight: 234.32
Molecule Type: Small molecule
Associated Items:
Synonyms: (4Z,7Z)-4,7-Decadienyl Sulfate | CHEBI:83082|(4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate|CHEMBL460230|(4Z,7Z)-4,7-decadienyl sulfate|[(4Z,7Z)-deca-4,7-dienyl] hydrogen sulfate|Q27156619
Canonical SMILES: CC/C=C\C/C=C\CCCOS(=O)(=O)O
Standard InChI: InChI=1S/C10H18O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,11,12,13)/b4-3-,7-6-
Standard InChI Key: IUFFPMSLKYCSDC-CWWKMNTPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 234.32 | Molecular Weight (Monoisotopic): 234.0926 | AlogP: 2.50 | #Rotatable Bonds: 8 |
| 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: -1.49 | CX Basic pKa: ┄ | CX LogP: 2.80 | CX LogD: 0.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.40 | Np Likeness Score: 2.02 |
| 1. Tsukamoto S, Kato H, Hirota H, Fusetani N.. (1994) Antibacterial and antifungal sulfated alkane and alkenes from the hepatopancreas of the ascidian Halocynthia roretzi., 57 (11): [PMID:7853012] [10.1021/np50113a027] |
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