| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA150465
Max Phase: Preclinical
Molecular Formula: C6H6ClNO
Molecular Weight: 143.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: ONc1ccc(Cl)cc1
Standard InChI: InChI=1S/C6H6ClNO/c7-5-1-3-6(8-9)4-2-5/h1-4,8-9H
Standard InChI Key: VVQDMDRAUXFEND-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: 143.57 | Molecular Weight (Monoisotopic): 143.0138 | AlogP: 2.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.92 | CX LogP: 2.09 | CX LogD: 2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.59 | Np Likeness Score: -0.42 |
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):