ID: ALA3623678

Max Phase: Preclinical

Molecular Formula: C20H30BrNO2

Molecular Weight: 315.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.OC1(c2ccc(C3CCCCC3)cc2)CN2CCCCC2CO1

Standard InChI:  InChI=1S/C20H29NO2.BrH/c22-20(15-21-13-5-4-8-19(21)14-23-20)18-11-9-17(10-12-18)16-6-2-1-3-7-16;/h9-12,16,19,22H,1-8,13-15H2;1H

Standard InChI Key:  VLTDRXRHDLVYQE-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: 315.46

Molecular Weight (Monoisotopic): 315.2198

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: 10.99

CX Basic pKa: 6.93

CX LogP: 4.59

CX LogD: 4.46

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: 0.34

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