ID: ALA2380594

Max Phase: Preclinical

Molecular Formula: C22H26N2O3

Molecular Weight: 366.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1/C(=N/OC(=O)OC)CC(c2ccccc2)N(C)C1c1ccccc1

Standard InChI:  InChI=1S/C22H26N2O3/c1-4-18-19(23-27-22(25)26-3)15-20(16-11-7-5-8-12-16)24(2)21(18)17-13-9-6-10-14-17/h5-14,18,20-21H,4,15H2,1-3H3/b23-19+

Standard InChI Key:  FFQSWSIEINCATO-FCDQGJHFSA-N

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

Properties

Molecular Weight: 366.46

Molecular Weight (Monoisotopic): 366.1943

AlogP: 4.97

#Rotatable Bonds: 4

Polar Surface Area: 51.13

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.81

CX LogP: 5.50

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: 0.00

References

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]

Source

Source(1):

• Scientific Literature