ID: ALA3623680

Max Phase: Preclinical

Molecular Formula: C17H19BrN2O4

Molecular Weight: 314.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.CN1CCOC(O)(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)C1

Standard InChI:  InChI=1S/C17H18N2O4.BrH/c1-18-10-11-23-17(20,12-18)15-6-2-13(3-7-15)14-4-8-16(9-5-14)19(21)22;/h2-9,20H,10-12H2,1H3;1H

Standard InChI Key:  CBAUJAIPEBFUKI-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: 314.34

Molecular Weight (Monoisotopic): 314.1267

AlogP: 2.37

#Rotatable Bonds: 3

Polar Surface Area: 75.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.95

CX Basic pKa: 6.41

CX LogP: 3.15

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -0.33

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