| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392265
Max Phase: Preclinical
Molecular Formula: C16H26N2O8S
Molecular Weight: 316.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)S(=O)(=O)NCCNCC(O)COc1ccccc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C14H24N2O4S.C2H2O4/c1-12(2)21(18,19)16-9-8-15-10-13(17)11-20-14-6-4-3-5-7-14;3-1(4)2(5)6/h3-7,12-13,15-17H,8-11H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: IMGKINHXUCUENM-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: 316.42 | Molecular Weight (Monoisotopic): 316.1457 | AlogP: 0.34 | #Rotatable Bonds: 10 |
| 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: 11.58 | CX Basic pKa: 8.32 | CX LogP: 0.42 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.01 |
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):