ID: ALA2263288

Max Phase: Preclinical

Molecular Formula: C19H18N2O4

Molecular Weight: 338.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(N2CCOCC2)cc1

Standard InChI:  InChI=1S/C19H18N2O4/c22-19(9-4-15-2-1-3-18(14-15)21(23)24)16-5-7-17(8-6-16)20-10-12-25-13-11-20/h1-9,14H,10-13H2/b9-4+

Standard InChI Key:  KSYKOFZSABMNIC-RUDMXATFSA-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: 338.36

Molecular Weight (Monoisotopic): 338.1267

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -1.33

References

1. Gopalakrishnan M, Thanusu J, Kanagarajan V, Govindaraju R.  (2009)  Synthesis, antibacterial, and antifungal activities of biolabile (E)-1-(4-morpholinophenyl)-3-aryl-prop-2-en-1-ones,  18  (5): [10.1007/s00044-008-9131-2]

Source

Source(1):

• Scientific Literature