| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA155164
Max Phase: Preclinical
Molecular Formula: C12H18O
Molecular Weight: 178.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(CO)cc1
Standard InChI: InChI=1S/C12H18O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-9,13H,2-5,10H2,1H3
Standard InChI Key: BLJFSKSNWKPEOR-UHFFFAOYSA-N
Associated Targets(non-human)
Aryl sulfotransferase 136 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 178.27 | Molecular Weight (Monoisotopic): 178.1358 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: 0.50 |
References
| 1. Sharma V, Duffel MW.. (2002) Comparative molecular field analysis of substrates for an aryl sulfotransferase based on catalytic mechanism and protein homology modeling., 45 (25): [PMID:12459019] [10.1021/jm010481c] |
Source
Source(1):