1,4-Bis(3-(4-chlorophenyl)-4-(phenylsulfonyl)-isoxazol-5-yl)benzene

ID: ALA3113670

PubChem CID: 76317669

Max Phase: Preclinical

Molecular Formula: C36H22Cl2N2O6S2

Molecular Weight: 713.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)c1c(-c2ccc(Cl)cc2)noc1-c1ccc(-c2onc(-c3ccc(Cl)cc3)c2S(=O)(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C36H22Cl2N2O6S2/c37-27-19-15-23(16-20-27)31-35(47(41,42)29-7-3-1-4-8-29)33(45-39-31)25-11-13-26(14-12-25)34-36(48(43,44)30-9-5-2-6-10-30)32(40-46-34)24-17-21-28(38)22-18-24/h1-22H

Standard InChI Key:  AZELEUGHMURXII-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3113670

   4-(Benzenesulfonyl)-5-[4-[4-(benzenesulfonyl)-3-(4-chlorophenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-chlorophenyl)-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: 713.62

Molecular Weight (Monoisotopic): 712.0296

AlogP: 9.30

#Rotatable Bonds: 8

Polar Surface Area: 120.34

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.02

CX LogD: 9.02

Aromatic Rings: 7

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: -0.67

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