ID: ALA3276793
Chembl Id: CHEMBL3276793
PubChem CID: 12380536
Max Phase: Preclinical
Molecular Formula: C21H31N3O7
Molecular Weight: 321.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(/C(C)=N/OCC(O)CNC(C)(C)C)cc1.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C17H27N3O3.C4H4O4/c1-12(14-6-8-15(9-7-14)19-13(2)21)20-23-11-16(22)10-18-17(3,4)5;5-3(6)1-2-4(7)8/h6-9,16,18,22H,10-11H2,1-5H3,(H,19,21);1-2H,(H,5,6)(H,7,8)/b20-12+;2-1-
Standard InChI Key: LMYCDGSAEYJGCM-KLGCDMNXSA-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: 321.42 | Molecular Weight (Monoisotopic): 321.2052 | AlogP: 2.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.95 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.72 | CX Basic pKa: 9.96 | CX LogP: 1.22 | CX LogD: -1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -1.01 |
| 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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