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ID: ALA40626
Max Phase: Preclinical
Molecular Formula: C13H26N2O6
Molecular Weight: 216.32
Molecule Type: Small molecule
Associated Items:
ID: ALA40626
Max Phase: Preclinical
Molecular Formula: C13H26N2O6
Molecular Weight: 216.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)=NOCC(O)CNC(C)C.O=C(O)C(=O)O
Standard InChI: InChI=1S/C11H24N2O2.C2H2O4/c1-5-10(6-2)13-15-8-11(14)7-12-9(3)4;3-1(4)2(5)6/h9,11-12,14H,5-8H2,1-4H3;(H,3,4)(H,5,6)
Standard InChI Key: JEAFYCSAAKJZGN-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 216.32 | Molecular Weight (Monoisotopic): 216.1838 | AlogP: 1.54 | #Rotatable Bonds: 8 |
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: 9.86 | CX LogP: 1.67 | CX LogD: -0.72 |
Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.48 | Np Likeness Score: -0.25 |
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] |
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