ID: ALA2380598

Max Phase: Preclinical

Molecular Formula: C24H30N2O3

Molecular Weight: 394.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H30N2O3/c1-5-28-24(27)29-25-20-16-21(18-12-8-6-9-13-18)26(4)23(22(20)17(2)3)19-14-10-7-11-15-19/h6-15,17,21-23H,5,16H2,1-4H3/b25-20+

Standard InChI Key:  MRMAFYWTISGHRL-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: 394.52

Molecular Weight (Monoisotopic): 394.2256

AlogP: 5.61

#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: 6.14

CX LogD: 4.54

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.38

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