1,4-Bis(3-(4-chlorophenyl)-4-(4-chlorophenylsulfonyl)-4,5-dihydroisoxazol-5-yl)benzene

ID: ALA3113662

PubChem CID: 76321378

Max Phase: Preclinical

Molecular Formula: C36H24Cl4N2O6S2

Molecular Weight: 786.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc(Cl)cc1)C1C(c2ccc(Cl)cc2)=NOC1c1ccc(C2ON=C(c3ccc(Cl)cc3)C2S(=O)(=O)c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C36H24Cl4N2O6S2/c37-25-9-5-21(6-10-25)31-35(49(43,44)29-17-13-27(39)14-18-29)33(47-41-31)23-1-2-24(4-3-23)34-36(50(45,46)30-19-15-28(40)16-20-30)32(42-48-34)22-7-11-26(38)12-8-22/h1-20,33-36H

Standard InChI Key:  ZXKSJQNVZLJOPI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3113662

   3-(4-Chlorophenyl)-5-[4-[3-(4-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-4,5-dihydro-1,2-oxazol-5-yl]phenyl]-4-(4-chlorophenyl)sulfonyl-4,5-dihydro-1,2-oxazole

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: 786.54

Molecular Weight (Monoisotopic): 783.9830

AlogP: 8.94

#Rotatable Bonds: 8

Polar Surface Area: 111.46

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.34

CX Basic pKa: 1.62

CX LogP: 9.87

CX LogD: 9.87

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.16

Np Likeness Score: -0.33

References

1. Lavanya G, Mallikarjuna Reddy L, Padmavathi V, Padmaja A..  (2014)  Synthesis and antimicrobial activity of (1,4-phenylene)bis(arylsulfonylpyrazoles and isoxazoles).,  73  [PMID:24398288] [10.1016/j.ejmech.2013.11.041]

Source

Source(1):

• Scientific Literature