ID: ALA2380588

Max Phase: Preclinical

Molecular Formula: C22H25ClN2O3

Molecular Weight: 400.91

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H25ClN2O3/c1-15-19(24-28-22(26)27-16(2)23)14-20(17-10-6-4-7-11-17)25(3)21(15)18-12-8-5-9-13-18/h4-13,15-16,20-21H,14H2,1-3H3/b24-19+

Standard InChI Key:  PDVATKCRSBHEQS-LYBHJNIJSA-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: 400.91

Molecular Weight (Monoisotopic): 400.1554

AlogP: 5.53

#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: 5.90

CX LogD: 4.65

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.29

Np Likeness Score: 0.01

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