| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA150411
Max Phase: Preclinical
Molecular Formula: C7H9NO
Molecular Weight: 123.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(O)c1ccccc1
Standard InChI: InChI=1S/C7H9NO/c1-8(9)7-5-3-2-4-6-7/h2-6,9H,1H3
Standard InChI Key: UTWYCVYPCQKRDR-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: 123.15 | Molecular Weight (Monoisotopic): 123.0684 | AlogP: 1.51 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.57 | Np Likeness Score: -0.65 |
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):