ID: ALA2380313

Max Phase: Preclinical

Molecular Formula: C27H28N2O3

Molecular Weight: 428.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1/C(=N/OC(=O)Oc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1

Standard InChI:  InChI=1S/C27H28N2O3/c1-3-23-24(28-32-27(30)31-22-17-11-6-12-18-22)19-25(20-13-7-4-8-14-20)29(2)26(23)21-15-9-5-10-16-21/h4-18,23,25-26H,3,19H2,1-2H3/b28-24+

Standard InChI Key:  DWLYNXUJULCJPZ-ZZIIXHQDSA-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: 428.53

Molecular Weight (Monoisotopic): 428.2100

AlogP: 6.40

#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: 7.16

CX LogD: 5.73

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: -0.07

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