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

ID: ALA3113671

PubChem CID: 76317670

Max Phase: Preclinical

Molecular Formula: C40H32N2O8S2

Molecular Weight: 732.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2noc(-c3ccc(-c4onc(-c5ccc(OC)cc5)c4S(=O)(=O)c4ccc(C)cc4)cc3)c2S(=O)(=O)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C40H32N2O8S2/c1-25-5-21-33(22-6-25)51(43,44)39-35(27-13-17-31(47-3)18-14-27)41-49-37(39)29-9-11-30(12-10-29)38-40(52(45,46)34-23-7-26(2)8-24-34)36(42-50-38)28-15-19-32(48-4)20-16-28/h5-24H,1-4H3

Standard InChI Key:  MXERNCVRVZRFMI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3113671

   3-(4-Methoxyphenyl)-5-[4-[3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,2-oxazol-5-yl]phenyl]-4-(4-methylphenyl)sulfonyl-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: 732.84

Molecular Weight (Monoisotopic): 732.1600

AlogP: 8.63

#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: 8.52

CX LogD: 8.52

Aromatic Rings: 7

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: -0.55

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