ID: ALA3276806
Chembl Id: CHEMBL3276806
PubChem CID: 90679605
Max Phase: Preclinical
Molecular Formula: C19H26Cl2N2O6
Molecular Weight: 333.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(Cl)c(Cl)c1.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C15H22Cl2N2O2.C4H4O4/c1-10(11-5-6-13(16)14(17)7-11)19-21-9-12(20)8-18-15(2,3)4;5-3(6)1-2-4(7)8/h5-7,12,18,20H,8-9H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b19-10+;2-1-
Standard InChI Key: MITCAENTIFPBKW-NHMNFVEASA-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: 333.26 | Molecular Weight (Monoisotopic): 332.1058 | AlogP: 3.48 | #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: 3.19 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -1.07 |
| 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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