ID: ALA2380599
Chembl Id: CHEMBL2380599
PubChem CID: 71624720
Max Phase: Preclinical
Molecular Formula: C26H26N2O3
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1/C(=N/OC(=O)Oc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1
Standard InChI: InChI=1S/C26H26N2O3/c1-19-23(27-31-26(29)30-22-16-10-5-11-17-22)18-24(20-12-6-3-7-13-20)28(2)25(19)21-14-8-4-9-15-21/h3-17,19,24-25H,18H2,1-2H3/b27-23+
Standard InChI Key: FEXMHMRSMKNKLG-SLEBQGDGSA-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: 414.51 | Molecular Weight (Monoisotopic): 414.1943 | AlogP: 6.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.13 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 6.71 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: -0.09 |
| 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] |
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