ID: ALA3623841

Max Phase: Preclinical

Molecular Formula: C19H20BrNO2

Molecular Weight: 293.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.CN1CCOC(O)(c2ccc3c(ccc4ccccc43)c2)C1

Standard InChI:  InChI=1S/C19H19NO2.BrH/c1-20-10-11-22-19(21,13-20)16-8-9-18-15(12-16)7-6-14-4-2-3-5-17(14)18;/h2-9,12,21H,10-11,13H2,1H3;1H

Standard InChI Key:  ZDYMBUYTBQDDHN-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: 293.37

Molecular Weight (Monoisotopic): 293.1416

AlogP: 3.10

#Rotatable Bonds: 1

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: 10.93

CX Basic pKa: 6.45

CX LogP: 3.55

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: 0.18

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