ID: ALA2380588
Chembl Id: CHEMBL2380588
PubChem CID: 71624830
Max Phase: Preclinical
Molecular Formula: C22H25ClN2O3
Molecular Weight: 400.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cl)OC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C
Standard InChI: InChI=1S/C22H25ClN2O3/c1-15-19(24-28-22(26)27-16(2)23)14-20(17-10-6-4-7-11-17)25(3)21(15)18-12-8-5-9-13-18/h4-13,15-16,20-21H,14H2,1-3H3/b24-19+
Standard InChI Key: PDVATKCRSBHEQS-LYBHJNIJSA-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: 400.91 | Molecular Weight (Monoisotopic): 400.1554 | AlogP: 5.53 | #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: 5.90 | CX LogD: 4.65 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: 0.01 |
| 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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