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

ID: ALA3113669

PubChem CID: 76332228

Max Phase: Preclinical

Molecular Formula: C38H28N2O8S2

Molecular Weight: 704.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2noc(-c3ccc(-c4onc(-c5ccc(OC)cc5)c4S(=O)(=O)c4ccccc4)cc3)c2S(=O)(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C38H28N2O8S2/c1-45-29-21-17-25(18-22-29)33-37(49(41,42)31-9-5-3-6-10-31)35(47-39-33)27-13-15-28(16-14-27)36-38(50(43,44)32-11-7-4-8-12-32)34(40-48-36)26-19-23-30(46-2)24-20-26/h3-24H,1-2H3

Standard InChI Key:  TWIZYOKHADZBGV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3113669

   4-(Benzenesulfonyl)-5-[4-[4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-methoxyphenyl)-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: 704.78

Molecular Weight (Monoisotopic): 704.1287

AlogP: 8.01

#Rotatable Bonds: 10

Polar Surface Area: 138.80

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.50

CX LogD: 7.50

Aromatic Rings: 7

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -0.54

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