ID: ALA2380589
Chembl Id: CHEMBL2380589
PubChem CID: 71624831
Max Phase: Preclinical
Molecular Formula: C23H27ClN2O3
Molecular Weight: 414.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1/C(=N/OC(=O)OC(C)Cl)CC(c2ccccc2)N(C)C1c1ccccc1
Standard InChI: InChI=1S/C23H27ClN2O3/c1-4-19-20(25-29-23(27)28-16(2)24)15-21(17-11-7-5-8-12-17)26(3)22(19)18-13-9-6-10-14-18/h5-14,16,19,21-22H,4,15H2,1-3H3/b25-20+
Standard InChI Key: OJRZNSBREGNNNV-LKUDQCMESA-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: 414.93 | Molecular Weight (Monoisotopic): 414.1710 | AlogP: 5.92 | #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: 6.34 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: 0.03 |
| 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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