| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277268
Max Phase: Preclinical
Molecular Formula: C18H22N2O4S
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccccc1OCC(O)CNCCSCc1ccccc1
Standard InChI: InChI=1S/C18H22N2O4S/c21-16(13-24-18-9-5-4-8-17(18)20(22)23)12-19-10-11-25-14-15-6-2-1-3-7-15/h1-9,16,19,21H,10-14H2
Standard InChI Key: FFNJTKBGIAURHR-UHFFFAOYSA-N
Associated Targets(non-human)
Felis catus 3858 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: 362.45 | Molecular Weight (Monoisotopic): 362.1300 | AlogP: 2.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 84.63 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 3.17 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -1.38 |
References
| 1. Tucker H, Coope JF.. (1978) beta-Adrenergic blocking agents. 18. 1-(Aryloxy)-3-(arylthioalkylamino)propan-2-ols and 1-substituted alkylthioamino-3-(aryloxy)propan-2-ols., 21 (8): [PMID:29123] [10.1021/jm00206a010] |
Source
Source(1):