ID: ALA2380589

Max Phase: Preclinical

Molecular Formula: C23H27ClN2O3

Molecular Weight: 414.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1/C(=N/OC(=O)OC(C)Cl)CC(c2ccccc2)N(C)C1c1ccccc1

Standard InChI:  InChI=1S/C23H27ClN2O3/c1-4-19-20(25-29-23(27)28-16(2)24)15-21(17-11-7-5-8-12-17)26(3)22(19)18-13-9-6-10-14-18/h5-14,16,19,21-22H,4,15H2,1-3H3/b25-20+

Standard InChI Key:  OJRZNSBREGNNNV-LKUDQCMESA-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: 414.93

Molecular Weight (Monoisotopic): 414.1710

AlogP: 5.92

#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: 8.81

CX LogP: 6.34

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.26

Np Likeness Score: 0.03

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