| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277267
Max Phase: Preclinical
Molecular Formula: C20H25NO7S
Molecular Weight: 333.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)O.[O-][S+](CCNCC(O)COc1ccccc1)Cc1ccccc1
Standard InChI: InChI=1S/C18H23NO3S.C2H2O4/c20-17(14-22-18-9-5-2-6-10-18)13-19-11-12-23(21)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-10,17,19-20H,11-15H2;(H,3,4)(H,5,6)
Standard InChI Key: KGDMSQAUQDVPIE-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: 333.45 | Molecular Weight (Monoisotopic): 333.1399 | AlogP: 1.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 64.55 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.71 | CX LogP: 1.27 | CX LogD: -0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -0.31 |
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):