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ID: ALA2380593
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C
Standard InChI: InChI=1S/C21H24N2O3/c1-15-18(22-26-21(24)25-3)14-19(16-10-6-4-7-11-16)23(2)20(15)17-12-8-5-9-13-17/h4-13,15,19-20H,14H2,1-3H3/b22-18+
Standard InChI Key: PWGQNFMESNRXNM-RELWKKBWSA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 352.43 | Molecular Weight (Monoisotopic): 352.1787 | AlogP: 4.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.13 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 5.06 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -0.02 |
References
| 1. Sivakumar R, krishnan KG, Thanikachalam V.. (2013) Synthesis, spectral and antimicrobial evaluation of some novel 1-methyl-3-alkyl-2,6-diphenylpiperidin-4-one oxime carbonates., 23 (11): [PMID:23639539] [10.1016/j.bmcl.2013.04.005] |
