| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1178704
Max Phase: Preclinical
Molecular Formula: C10H22N2O2
Molecular Weight: 202.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C=N/OCC(O)CNC(C)(C)C
Standard InChI: InChI=1S/C10H22N2O2/c1-5-6-12-14-8-9(13)7-11-10(2,3)4/h6,9,11,13H,5,7-8H2,1-4H3/b12-6+
Standard InChI Key: AJULDGAPFSVVHF-WUXMJOGZSA-N
Associated Targets(non-human)
Beta-1 adrenergic receptor 551 Activities
Beta-2 adrenergic receptor 182 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 202.30 | Molecular Weight (Monoisotopic): 202.1681 | AlogP: 1.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.85 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 0.77 | CX LogD: -1.71 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.50 | Np Likeness Score: -0.29 |
References
| 1. Subbaiah MAM, Meanwell NA.. (2021) Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design., 64 (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215] |
Source
Source(1):