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ID: ALA289858
Max Phase: Preclinical
Molecular Formula: C14H28N2O6
Molecular Weight: 230.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)=NOCC(O)CNC(C)(C)C.O=C(O)C(=O)O
Standard InChI: InChI=1S/C12H26N2O2.C2H2O4/c1-6-10(7-2)14-16-9-11(15)8-13-12(3,4)5;3-1(4)2(5)6/h11,13,15H,6-9H2,1-5H3;(H,3,4)(H,5,6)
Standard InChI Key: MIYZVGZIJWXZKW-UHFFFAOYSA-N
Associated Targets(Human)
ADRB1 Tclin Adrenergic receptor beta; ADRB1 & ADRB2 (240 Activities)
Associated Targets(non-human)
ADRB1 Beta-1 adrenergic receptor (895 Activities)
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Adrb2 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 |
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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: 230.35 | Molecular Weight (Monoisotopic): 230.1994 | AlogP: 1.93 | #Rotatable Bonds: 7 |
| 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: 1.95 | CX LogD: -0.52 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.52 | Np Likeness Score: -0.33 |
References
| 1. Macchia B, Balsamo A, Lapucci A, Martinelli A, Macchia F, Breschi MC, Fantoni B, Martinotti E.. (1985) An interdisciplinary approach to the design of new structures active at the beta-adrenergic receptor. Aliphatic oxime ether derivatives., 28 (2): [PMID:2857200] [10.1021/jm00380a001] |
Source
Source(1):