3-(biphenyl-4-yl)-2-(4-methoxyphenyl)-5-phenylisoxazolidine

ID: ALA2170257

Chembl Id: CHEMBL2170257

PubChem CID: 10949565

Max Phase: Preclinical

Molecular Formula: C28H25NO2

Molecular Weight: 407.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2OC(c3ccccc3)CC2c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C28H25NO2/c1-30-26-18-16-25(17-19-26)29-27(20-28(31-29)24-10-6-3-7-11-24)23-14-12-22(13-15-23)21-8-4-2-5-9-21/h2-19,27-28H,20H2,1H3

Standard InChI Key:  HVZZEQYZTIMZPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2170257

   2-(4-Methoxyphenyl)-5-phenyl-3-(4-phenylphenyl)-1,2-oxazolidine

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

Calculated Properties

Molecular Weight: 407.51

Molecular Weight (Monoisotopic): 407.1885

AlogP: 6.99

#Rotatable Bonds: 5

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.03

CX LogD: 7.03

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.36

References

1. Kathiravan MK, Salake AB, Chothe AS, Dudhe PB, Watode RP, Mukta MS, Gadhwe S..  (2012)  The biology and chemistry of antifungal agents: a review.,  20  (19): [PMID:22902032] [10.1016/j.bmc.2012.04.045]

Source

Source(1):

• Scientific Literature