| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392266
Max Phase: Preclinical
Molecular Formula: C14H22N2O8S
Molecular Weight: 288.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NCCNCC(O)COc1ccccc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C12H20N2O4S.C2H2O4/c1-19(16,17)14-8-7-13-9-11(15)10-18-12-5-3-2-4-6-12;3-1(4)2(5)6/h2-6,11,13-15H,7-10H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: NYNXZPAUZKCWQI-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 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: 288.37 | Molecular Weight (Monoisotopic): 288.1144 | AlogP: -0.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 8.32 | CX LogP: -0.66 | CX LogD: -1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: -1.13 |
References
| 1. Lare MS, Smith LH.. (1982) Beta-adrenergic blocking agents. 22. 1-Phenoxy-3-[[(substituted-amido) alkyl]amino]-2-propanols., 25 (11): [PMID:6128420] [10.1021/jm00353a004] |
Source
Source(1):