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ID: ALA1743672
Max Phase: Preclinical
Molecular Formula: C17H27ClN2O2
Molecular Weight: 290.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(NCCNCC(O)c1ccccc1)C1CCCCC1
Standard InChI: InChI=1S/C17H26N2O2.ClH/c20-16(14-7-3-1-4-8-14)13-18-11-12-19-17(21)15-9-5-2-6-10-15;/h1,3-4,7-8,15-16,18,20H,2,5-6,9-13H2,(H,19,21);1H
Standard InChI Key: HPYXGDXEXJNVBE-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
Associated Targets(non-human)
Adrenergic receptor beta 703 Activities
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Felis catus 3858 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 290.41 | Molecular Weight (Monoisotopic): 290.1994 | AlogP: 2.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.36 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 2.04 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -0.78 |
References
| 1. Large MS, Smith LH.. (1980) Beta-adrenergic blocking agents. 19. 1-Phenyl-2-[[(substituted-amido)alkyl]amino]ethanols., 23 (2): [PMID:6102152] [10.1021/jm00176a002] |
Source
Source(1):