| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160036
Max Phase: Preclinical
Molecular Formula: C16H13NO3S
Molecular Weight: 299.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(O)c1cccc2ccc(Nc3ccccc3)cc12
Standard InChI: InChI=1S/C16H13NO3S/c18-21(19,20)16-8-4-5-12-9-10-14(11-15(12)16)17-13-6-2-1-3-7-13/h1-11,17H,(H,18,19,20)
Standard InChI Key: AOCABNRAHLUKBE-UHFFFAOYSA-N
Associated Targets(Human)
Choline acetylase 63 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: 299.35 | Molecular Weight (Monoisotopic): 299.0616 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.63 | CX Basic pKa: 0.45 | CX LogP: 2.07 | CX LogD: 1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.94 |
References
| 1. Mautner HG, Merrill RE, Currier SF, Harvey G.. (1981) Interaction of aromatic dyes with the coenzyme A binding site of choline acetyltransferase., 24 (12): [PMID:7310833] [10.1021/jm00144a035] |
Source
Source(1):