| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246800
Max Phase: Preclinical
Molecular Formula: C26H38N2O4
Molecular Weight: 442.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)N(CCNCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2)Cc1ccccc1
Standard InChI: InChI=1S/C26H38N2O4/c1-26(2,3)28(17-19-8-5-4-6-9-19)13-12-27-16-21(29)18-32-25-11-7-10-20-14-23(30)24(31)15-22(20)25/h4-11,21,23-24,27,29-31H,12-18H2,1-3H3/t21?,23-,24+/m1/s1
Standard InChI Key: QWJRBHDAYAKKSG-RSOKHERMSA-N
Associated Targets(non-human)
Adrenergic receptor beta 703 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: 442.60 | Molecular Weight (Monoisotopic): 442.2832 | AlogP: 2.14 | #Rotatable Bonds: 10 |
| Polar Surface Area: 85.19 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 9.34 | CX LogP: 2.61 | CX LogD: 0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.11 |
References
| 1. Condon ME, Cimarusti CM, Fox R, Narayanan VL, Reid J, Sundeen JE, Hauck FP.. (1978) Nondepressant beta-adrenergic blocking agents. 1. Substituted 3-amino-1-(5,6,7,8-tetrahydro-1-naphthoxy)-2-propanols., 21 (9): [PMID:31485] [10.1021/jm00207a014] |
Source
Source(1):