| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246792
Max Phase: Preclinical
Molecular Formula: C23H31NO4
Molecular Weight: 385.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Cc1ccccc1)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
Standard InChI: InChI=1S/C23H31NO4/c1-23(2,13-16-7-4-3-5-8-16)24-14-18(25)15-28-22-10-6-9-17-11-20(26)21(27)12-19(17)22/h3-10,18,20-21,24-27H,11-15H2,1-2H3/t18?,20-,21+/m1/s1
Standard InChI Key: RYTCXIJCVJZNHZ-HBYOEVMUSA-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: 385.50 | Molecular Weight (Monoisotopic): 385.2253 | AlogP: 1.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.95 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 9.53 | CX LogP: 2.52 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: 0.17 |
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):