| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392275
Max Phase: Preclinical
Molecular Formula: C20H24N2O9
Molecular Weight: 346.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCNCC(O)COc1ccccc1)c1cc(O)ccc1O.O=C(O)C(=O)O
Standard InChI: InChI=1S/C18H22N2O5.C2H2O4/c21-13-6-7-17(23)16(10-13)18(24)20-9-8-19-11-14(22)12-25-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-7,10,14,19,21-23H,8-9,11-12H2,(H,20,24);(H,3,4)(H,5,6)
Standard InChI Key: PCALMSVAVAACCF-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: 346.38 | Molecular Weight (Monoisotopic): 346.1529 | AlogP: 0.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.05 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.37 | CX Basic pKa: 8.99 | CX LogP: 1.02 | CX LogD: 0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.44 |
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):