| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246790
Max Phase: Preclinical
Molecular Formula: C21H35NO4
Molecular Weight: 365.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
Standard InChI: InChI=1S/C21H35NO4/c1-20(2,3)13-21(4,5)22-11-15(23)12-26-19-8-6-7-14-9-17(24)18(25)10-16(14)19/h6-8,15,17-18,22-25H,9-13H2,1-5H3/t15?,17-,18+/m1/s1
Standard InChI Key: KFGVTGYQHZQTHM-KVJCIMDZSA-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: 365.51 | Molecular Weight (Monoisotopic): 365.2566 | AlogP: 2.05 | #Rotatable Bonds: 7 |
| 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: 9.99 | CX LogP: 2.42 | CX LogD: -0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.08 |
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):