ID: ALA3623839

Max Phase: Preclinical

Molecular Formula: C17H23BrN2O2S

Molecular Weight: 318.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.OC1(c2ccc(C3=NCCS3)cc2)CN2CCCCC2CO1

Standard InChI:  InChI=1S/C17H22N2O2S.BrH/c20-17(12-19-9-2-1-3-15(19)11-21-17)14-6-4-13(5-7-14)16-18-8-10-22-16;/h4-7,15,20H,1-3,8-12H2;1H

Standard InChI Key:  NARUWPKEEQJDMI-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: 318.44

Molecular Weight (Monoisotopic): 318.1402

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 45.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.92

CX Basic pKa: 6.74

CX LogP: 2.84

CX LogD: 2.75

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: 0.29

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