| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277270
Max Phase: Preclinical
Molecular Formula: C18H23Cl2NO2S
Molecular Weight: 351.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.OC(CNCCSCc1ccccc1)COc1ccccc1Cl
Standard InChI: InChI=1S/C18H22ClNO2S.ClH/c19-17-8-4-5-9-18(17)22-13-16(21)12-20-10-11-23-14-15-6-2-1-3-7-15;/h1-9,16,20-21H,10-14H2;1H
Standard InChI Key: RQHCGTWUKSCCGM-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: 351.90 | Molecular Weight (Monoisotopic): 351.1060 | AlogP: 3.60 | #Rotatable Bonds: 10 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 3.84 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.29 |
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):