| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277278
Max Phase: Preclinical
Molecular Formula: C20H24ClNO6S
Molecular Weight: 351.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CSc1ccccc1)NCC(O)COc1ccccc1Cl.O=C(O)C(=O)O
Standard InChI: InChI=1S/C18H22ClNO2S.C2H2O4/c1-14(13-23-16-7-3-2-4-8-16)20-11-15(21)12-22-18-10-6-5-9-17(18)19;3-1(4)2(5)6/h2-10,14-15,20-21H,11-13H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: PVAGBVHQSSRMBT-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: 3.85 | #Rotatable Bonds: 9 |
| 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: 8.94 | CX LogP: 4.01 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.93 |
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):