ID: ALA2380590
Chembl Id: CHEMBL2380590
PubChem CID: 71624832
Max Phase: Preclinical
Molecular Formula: C24H29ClN2O3
Molecular Weight: 428.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cl)OC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C(C)C
Standard InChI: InChI=1S/C24H29ClN2O3/c1-16(2)22-20(26-30-24(28)29-17(3)25)15-21(18-11-7-5-8-12-18)27(4)23(22)19-13-9-6-10-14-19/h5-14,16-17,21-23H,15H2,1-4H3/b26-20+
Standard InChI Key: XRIXYPOCQSPUFS-LHLOQNFPSA-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 |
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| Molecular Weight: 428.96 | Molecular Weight (Monoisotopic): 428.1867 | AlogP: 6.17 | #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: 9.00 | CX LogP: 6.63 | CX LogD: 5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: 0.06 |
| 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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