ID: ALA2380590

Max Phase: Preclinical

Molecular Formula: C24H29ClN2O3

Molecular Weight: 428.96

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H29ClN2O3/c1-16(2)22-20(26-30-24(28)29-17(3)25)15-21(18-11-7-5-8-12-18)27(4)23(22)19-13-9-6-10-14-19/h5-14,16-17,21-23H,15H2,1-4H3/b26-20+

Standard InChI Key:  XRIXYPOCQSPUFS-LHLOQNFPSA-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: 428.96

Molecular Weight (Monoisotopic): 428.1867

AlogP: 6.17

#Rotatable Bonds: 5

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: 9.00

CX LogP: 6.63

CX LogD: 5.03

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.25

Np Likeness Score: 0.06

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