ID: ALA3276798
Chembl Id: CHEMBL3276798
PubChem CID: 90679599
Max Phase: Preclinical
Molecular Formula: C20H30N2O6
Molecular Weight: 278.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1ccccc1C.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C16H26N2O2.C4H4O4/c1-12-8-6-7-9-15(12)13(2)18-20-11-14(19)10-17-16(3,4)5;5-3(6)1-2-4(7)8/h6-9,14,17,19H,10-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b18-13+;2-1-
Standard InChI Key: XINSYWMBXXZFKB-MTHLHYTCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 278.40 | Molecular Weight (Monoisotopic): 278.1994 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.85 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.96 | CX LogP: 2.49 | CX LogD: 0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.72 |
| 1. Leclerc G, Mann A, Wermuth CG, Bieth N, Schwartz J.. (1977) Synthesis and beta-adrenergic blocking activity of a novel class of aromatic oxime ethers., 20 (12): [PMID:22751] [10.1021/jm00222a023] |
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