ID: ALA2380599

Max Phase: Preclinical

Molecular Formula: C26H26N2O3

Molecular Weight: 414.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1/C(=N/OC(=O)Oc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1

Standard InChI:  InChI=1S/C26H26N2O3/c1-19-23(27-31-26(29)30-22-16-10-5-11-17-22)18-24(20-12-6-3-7-13-20)28(2)25(19)21-14-8-4-9-15-21/h3-17,19,24-25H,18H2,1-2H3/b27-23+

Standard InChI Key:  FEXMHMRSMKNKLG-SLEBQGDGSA-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: 414.51

Molecular Weight (Monoisotopic): 414.1943

AlogP: 6.01

#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: 6.71

CX LogD: 5.46

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.23

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