| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392262
Max Phase: Preclinical
Molecular Formula: C15H22N2O8
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CO)NCCNCC(O)COc1ccccc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C13H20N2O4.C2H2O4/c16-9-13(18)15-7-6-14-8-11(17)10-19-12-4-2-1-3-5-12;3-1(4)2(5)6/h1-5,11,14,16-17H,6-10H2,(H,15,18);(H,3,4)(H,5,6)
Standard InChI Key: IAMJWFGSQZEQOV-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: 268.31 | Molecular Weight (Monoisotopic): 268.1423 | AlogP: -0.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.82 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 8.79 | CX LogP: -0.97 | CX LogD: -2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.44 | Np Likeness Score: -0.56 |
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):