| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392273
Max Phase: Preclinical
Molecular Formula: C23H29ClN2O8
Molecular Weight: 406.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(OC(=O)NCCNCC(O)COc1ccccc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C21H27ClN2O4.C2H2O4/c1-21(2,16-8-10-17(22)11-9-16)28-20(26)24-13-12-23-14-18(25)15-27-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,18,23,25H,12-15H2,1-2H3,(H,24,26);(H,3,4)(H,5,6)
Standard InChI Key: NZBIIVZOTHWYPH-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: 406.91 | Molecular Weight (Monoisotopic): 406.1659 | AlogP: 3.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.82 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 8.79 | CX LogP: 3.49 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.68 |
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):