ID: ALA3623838

Max Phase: Preclinical

Molecular Formula: C14H19BrN2O2S

Molecular Weight: 278.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.CN1CCOC(O)(c2ccc(C3=NCCS3)cc2)C1

Standard InChI:  InChI=1S/C14H18N2O2S.BrH/c1-16-7-8-18-14(17,10-16)12-4-2-11(3-5-12)13-15-6-9-19-13;/h2-5,17H,6-10H2,1H3;1H

Standard InChI Key:  OZIATZAAMSLYHN-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: 278.38

Molecular Weight (Monoisotopic): 278.1089

AlogP: 1.29

#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: 6.25

CX LogP: 1.93

CX LogD: 1.90

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: 0.12

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