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ID: ALA1743670
Max Phase: Preclinical
Molecular Formula: C14H21Cl3N2O2
Molecular Weight: 319.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)NCCNCC(O)c1ccc(Cl)cc1Cl.Cl
Standard InChI: InChI=1S/C14H20Cl2N2O2.ClH/c1-9(2)14(20)18-6-5-17-8-13(19)11-4-3-10(15)7-12(11)16;/h3-4,7,9,13,17,19H,5-6,8H2,1-2H3,(H,18,20);1H
Standard InChI Key: PNOYXWBVEUXWFQ-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: 319.23 | Molecular Weight (Monoisotopic): 318.0902 | AlogP: 2.39 | #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: 13.83 | CX Basic pKa: 8.55 | CX LogP: 2.37 | CX LogD: 1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.88 |
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):