ID: ALA2380597

Max Phase: Preclinical

Molecular Formula: C23H28N2O3

Molecular Weight: 380.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1CC

Standard InChI:  InChI=1S/C23H28N2O3/c1-4-19-20(24-28-23(26)27-5-2)16-21(17-12-8-6-9-13-17)25(3)22(19)18-14-10-7-11-15-18/h6-15,19,21-22H,4-5,16H2,1-3H3/b24-20+

Standard InChI Key:  NUUIQTPRGOUHIT-HIXSDJFHSA-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: 380.49

Molecular Weight (Monoisotopic): 380.2100

AlogP: 5.36

#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: 5.86

CX LogD: 4.43

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.05

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