ID: ALA3623835

Max Phase: Preclinical

Molecular Formula: C21H28BrNO2

Molecular Weight: 325.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.CN1CCOC(O)(c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C1

Standard InChI:  InChI=1S/C21H27NO2.BrH/c1-20(2,3)18-9-5-16(6-10-18)17-7-11-19(12-8-17)21(23)15-22(4)13-14-24-21;/h5-12,23H,13-15H2,1-4H3;1H

Standard InChI Key:  DPXYAUOMXXECBT-UHFFFAOYSA-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: 325.45

Molecular Weight (Monoisotopic): 325.2042

AlogP: 3.76

#Rotatable Bonds: 2

Polar Surface Area: 32.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa: 6.43

CX LogP: 4.76

CX LogD: 4.71

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -0.15

References

1. Ladopoulou EM, Matralis AN, Nikitakis A, Kourounakis AP..  (2015)  Antihyperlipidemic morpholine derivatives with antioxidant activity: An investigation of the aromatic substitution.,  23  (21): [PMID:26433631] [10.1016/j.bmc.2015.09.034]

Source

Source(1):

• Scientific Literature