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ID: ALA7509
Max Phase: Preclinical
Molecular Formula: C20H24ClNO5
Molecular Weight: 393.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNCC(O)COC(=O)c2cccc(Cl)c2)cc1OC
Standard InChI: InChI=1S/C20H24ClNO5/c1-25-18-7-6-14(10-19(18)26-2)8-9-22-12-17(23)13-27-20(24)15-4-3-5-16(21)11-15/h3-7,10-11,17,22-23H,8-9,12-13H2,1-2H3
Standard InChI Key: GAFQSCQOPYXPFL-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Adrenergic receptor beta 1214 Activities
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Associated Targets(non-human)
Canis familiaris 36305 Activities
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Beta-2 adrenergic receptor 1382 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 |
|---|
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: 393.87 | Molecular Weight (Monoisotopic): 393.1343 | AlogP: 2.71 | #Rotatable Bonds: 10 |
| Polar Surface Area: 77.02 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.51 | CX LogP: 3.28 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.45 |
References
| 1. Kam ST, Matier WL, Mai KX, Barcelon-Yang C, Borgman RJ, O'Donnell JP, Stampfli HF, Sum CY, Anderson WG, Gorczynski RJ.. (1984) [(Arylcarbonyl)oxy]propanolamines. 1. Novel beta-blockers with ultrashort duration of action., 27 (8): [PMID:6146718] [10.1021/jm00374a013] |
Source
Source(1):