| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246801
Max Phase: Preclinical
Molecular Formula: C24H32N2O5
Molecular Weight: 428.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CC(O)COc2cccc3c2C[C@H](O)[C@H](O)C3)CC1
Standard InChI: InChI=1S/C24H32N2O5/c1-30-24-7-3-2-6-20(24)26-11-9-25(10-12-26)15-18(27)16-31-23-8-4-5-17-13-21(28)22(29)14-19(17)23/h2-8,18,21-22,27-29H,9-16H2,1H3/t18?,21-,22+/m1/s1
Standard InChI Key: NOSMPFYHVFUEAM-YPFKAFGZSA-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: 428.53 | Molecular Weight (Monoisotopic): 428.2311 | AlogP: 1.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 7.27 | CX LogP: 1.78 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -0.46 |
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):