ID: ALA3623832

Max Phase: Preclinical

Molecular Formula: C21H25BrN2O4

Molecular Weight: 368.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.CN1CC(O)(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)OC2CCCCC21

Standard InChI:  InChI=1S/C21H24N2O4.BrH/c1-22-14-21(24,27-20-5-3-2-4-19(20)22)17-10-6-15(7-11-17)16-8-12-18(13-9-16)23(25)26;/h6-13,19-20,24H,2-5,14H2,1H3;1H

Standard InChI Key:  BIBAHBRPNWWVJK-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: 368.43

Molecular Weight (Monoisotopic): 368.1736

AlogP: 3.68

#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: 7.36

CX LogP: 4.57

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: 0.13

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