ID: ALA2380592

Max Phase: Preclinical

Molecular Formula: C21H26N2O

Molecular Weight: 322.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1/C(=N/O)CC(c2ccccc2)N(C)C1c1ccccc1

Standard InChI:  InChI=1S/C21H26N2O/c1-15(2)20-18(22-24)14-19(16-10-6-4-7-11-16)23(3)21(20)17-12-8-5-9-13-17/h4-13,15,19-21,24H,14H2,1-3H3/b22-18+

Standard InChI Key:  HUFNNJRVQABNLK-RELWKKBWSA-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: 322.45

Molecular Weight (Monoisotopic): 322.2045

AlogP: 4.91

#Rotatable Bonds: 3

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: 11.23

CX Basic pKa: 9.03

CX LogP: 5.03

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: 0.10

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