| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246789
Max Phase: Preclinical
Molecular Formula: C17H27NO4
Molecular Weight: 309.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
Standard InChI: InChI=1S/C17H27NO4/c1-2-3-7-18-10-13(19)11-22-17-6-4-5-12-8-15(20)16(21)9-14(12)17/h4-6,13,15-16,18-21H,2-3,7-11H2,1H3/t13?,15-,16+/m1/s1
Standard InChI Key: VSMUQFAEQWNNML-CZVYVAOFSA-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: 309.41 | Molecular Weight (Monoisotopic): 309.1940 | AlogP: 0.64 | #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: 9.76 | CX LogP: 1.14 | CX LogD: -1.17 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 0.28 |
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):