| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392269
Max Phase: Preclinical
Molecular Formula: C18H27N3O9
Molecular Weight: 339.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)NCCNCC(O)COc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O
Standard InChI: InChI=1S/C16H25N3O5.C2H2O4/c1-16(2,3)15(21)18-9-8-17-10-12(20)11-24-14-7-5-4-6-13(14)19(22)23;3-1(4)2(5)6/h4-7,12,17,20H,8-11H2,1-3H3,(H,18,21);(H,3,4)(H,5,6)
Standard InChI Key: HGSMKLQQCBLMRP-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: 339.39 | Molecular Weight (Monoisotopic): 339.1794 | AlogP: 1.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.73 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 1.58 | CX LogD: 0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: -1.24 |
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):