ID: ALA2380596

Max Phase: Preclinical

Molecular Formula: C22H26N2O3

Molecular Weight: 366.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C

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

Standard InChI Key:  UUHAMEDAYLXZOH-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: 8.63

CX LogP: 5.41

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.09

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