ID: ALA2380597
Chembl Id: CHEMBL2380597
PubChem CID: 71624718
Max Phase: Preclinical
Molecular Formula: C23H28N2O3
Molecular Weight: 380.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1CC
Standard InChI: InChI=1S/C23H28N2O3/c1-4-19-20(24-28-23(26)27-5-2)16-21(17-12-8-6-9-13-17)25(3)22(19)18-14-10-7-11-15-18/h6-15,19,21-22H,4-5,16H2,1-3H3/b24-20+
Standard InChI Key: NUUIQTPRGOUHIT-HIXSDJFHSA-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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| Molecular Weight: 380.49 | Molecular Weight (Monoisotopic): 380.2100 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| 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: 8.81 | CX LogP: 5.86 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -0.05 |
| 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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