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

ID: ALA3113661

PubChem CID: 76321377

Max Phase: Preclinical

Molecular Formula: C38H30Cl2N2O8S2

Molecular Weight: 777.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=NOC(c3ccc(C4ON=C(c5ccc(OC)cc5)C4S(=O)(=O)c4ccc(Cl)cc4)cc3)C2S(=O)(=O)c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C38H30Cl2N2O8S2/c1-47-29-15-7-23(8-16-29)33-37(51(43,44)31-19-11-27(39)12-20-31)35(49-41-33)25-3-5-26(6-4-25)36-38(52(45,46)32-21-13-28(40)14-22-32)34(42-50-36)24-9-17-30(48-2)18-10-24/h3-22,35-38H,1-2H3

Standard InChI Key:  NEFFNXGSOLTDGZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3113661

   4-(4-Chlorophenyl)sulfonyl-5-[4-[4-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]-3-(4-methoxyphenyl)-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: 777.70

Molecular Weight (Monoisotopic): 776.0821

AlogP: 7.65

#Rotatable Bonds: 10

Polar Surface Area: 129.92

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.45

CX Basic pKa: 1.92

CX LogP: 8.35

CX LogD: 8.35

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.14

Np Likeness Score: -0.35

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