ID: ALA445873
Chembl Id: CHEMBL445873
PubChem CID: 21630867
Max Phase: Preclinical
Molecular Formula: C9H20O4S
Molecular Weight: 224.32
Molecule Type: Small molecule
Associated Items:
Synonyms: 2,6-Dimethylheptylsulfate | 2,6-dimethylheptyl hydrogen sulfate|CHEBI:83108|2,6-dimethylheptylsulfate|CHEMBL445873|NS00094995|Q27156640
Canonical SMILES: CC(C)CCCC(C)COS(=O)(=O)O
Standard InChI: InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)
Standard InChI Key: LICTUMJMBMBMQH-UHFFFAOYSA-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: Yes | 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: 224.32 | Molecular Weight (Monoisotopic): 224.1082 | AlogP: 2.27 | #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: -1.16 | CX Basic pKa: ┄ | CX LogP: 2.85 | CX LogD: 0.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: 1.50 |
| 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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