| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275077
Max Phase: Preclinical
Molecular Formula: C18H27N3O7
Molecular Weight: 281.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NCC(CO)c1ccc(O)c(NC(N)=O)c1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C14H23N3O3.C4H4O4/c1-14(2,3)16-7-10(8-18)9-4-5-12(19)11(6-9)17-13(15)20;5-3(6)1-2-4(7)8/h4-6,10,16,18-19H,7-8H2,1-3H3,(H3,15,17,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: LNUUQWNKYIASNR-WLHGVMLRSA-N
Associated Targets(non-human)
Beta-1 adrenergic receptor 895 Activities
Beta-2 adrenergic receptor 1382 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 281.36 | Molecular Weight (Monoisotopic): 281.1739 | AlogP: 1.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.61 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 10.06 | CX LogP: -0.65 | CX LogD: -1.73 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -0.21 |
References
| 1. Jen T, Frazee JS, Schwartz MS, Erhard KF, Kaiser C.. (1977) Adrenergic agents. 8.1 Synthesis and beta-adrenergic agonist activity of some 3-tert-butylamino-2-(substituted phenyl)-1-propanols., 20 (10): [PMID:20504] [10.1021/jm00220a007] |
Source
Source(1):