ID: ALA2272003

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(-c3ccc(OC)cc3)on2)cc1

Standard InChI:  InChI=1S/C17H15NO3/c1-19-14-7-3-12(4-8-14)16-11-17(21-18-16)13-5-9-15(20-2)10-6-13/h3-11H,1-2H3

Standard InChI Key:  OFUJZKSPFSYMPL-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: 281.31

Molecular Weight (Monoisotopic): 281.1052

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 44.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.45

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.95

References

1. Upadhyay A, Gopal M, Srivastava C, Pandey ND.  (2010)  Isoxazole derivatives as a potential insecticide for managing Callosobruchus chinensis,  35  (4): [10.1584/jpestics.G10-40]

2. Tzanetou E, Liekens S, Kasiotis KM, Melagraki G, Afantitis A, Fokialakis N, Haroutounian SA..  (2014)  Antiproliferative novel isoxazoles: modeling, virtual screening, synthesis, and bioactivity evaluation.,  81  [PMID:24836066] [10.1016/j.ejmech.2014.05.011]

Source

Source(1):

• Scientific Literature