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

ID: ALA3113672

PubChem CID: 76314101

Max Phase: Preclinical

Molecular Formula: C38H26Cl2N2O6S2

Molecular Weight: 741.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)c2c(-c3ccc(Cl)cc3)noc2-c2ccc(-c3onc(-c4ccc(Cl)cc4)c3S(=O)(=O)c3ccc(C)cc3)cc2)cc1

Standard InChI:  InChI=1S/C38H26Cl2N2O6S2/c1-23-3-19-31(20-4-23)49(43,44)37-33(25-11-15-29(39)16-12-25)41-47-35(37)27-7-9-28(10-8-27)36-38(50(45,46)32-21-5-24(2)6-22-32)34(42-48-36)26-13-17-30(40)18-14-26/h3-22H,1-2H3

Standard InChI Key:  KDDSUHCGDNCBJJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3113672

   3-(4-Chlorophenyl)-5-[4-[3-(4-chlorophenyl)-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: 741.67

Molecular Weight (Monoisotopic): 740.0609

AlogP: 9.92

#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: 10.05

CX LogD: 10.05

Aromatic Rings: 7

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: -0.68

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