SID14724790

ID: ALA2147675

Chembl Id: CHEMBL2147675

PubChem CID: 5333825

Max Phase: Preclinical

Molecular Formula: C19H22N2O

Molecular Weight: 294.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1/C(=N/O)CC(c2ccccc2)N(C)C1c1ccccc1

Standard InChI:  InChI=1S/C19H22N2O/c1-14-17(20-22)13-18(15-9-5-3-6-10-15)21(2)19(14)16-11-7-4-8-12-16/h3-12,14,18-19,22H,13H2,1-2H3/b20-17+

Standard InChI Key:  WRZFUOOSXMQGBT-LVZFUZTISA-N

Alternative Forms

1. Parent:

   

   ALA2147675

   1,3-Dimethyl-2,6-diphenyl-piperidin-4-one oxime

Molecule Features

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

Calculated Properties

Molecular Weight: 294.40

Molecular Weight (Monoisotopic): 294.1732

AlogP: 4.27

#Rotatable Bonds: 2

Polar Surface Area: 35.83

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.19

CX Basic pKa: 8.68

CX LogP: 4.29

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: 0.07

References

1. PubChem BioAssay data set, 

2. Akdemir A, Edink E, Thompson AJ, Lummis SC, Kooistra AJ, de Graaf C, de Esch IJ..  (2012)  Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain.,  20  (19): [PMID:22959526] [10.1016/j.bmc.2012.06.054]

3. 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]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays