1,4-Bis(3-(4-methoxyphenyl)-(1-phenyl)-4-(4-methylphenylsulfonyl)-1H-pyrazol-5-yl)benzene

ID: ALA3113665

PubChem CID: 76317668

Max Phase: Preclinical

Molecular Formula: C52H42N4O6S2

Molecular Weight: 883.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(-c4c(S(=O)(=O)c5ccc(C)cc5)c(-c5ccc(OC)cc5)nn4-c4ccccc4)cc3)c2S(=O)(=O)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C52H42N4O6S2/c1-35-15-31-45(32-16-35)63(57,58)51-47(37-23-27-43(61-3)28-24-37)53-55(41-11-7-5-8-12-41)49(51)39-19-21-40(22-20-39)50-52(64(59,60)46-33-17-36(2)18-34-46)48(38-25-29-44(62-4)30-26-38)54-56(50)42-13-9-6-10-14-42/h5-34H,1-4H3

Standard InChI Key:  KCDKLGHZRRVBNM-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3113665

   3-(4-Methoxyphenyl)-5-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2-phenylpyrazol-3-yl]phenyl]-4-(4-methylphenyl)sulfonyl-1-phenylpyrazole

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: 883.06

Molecular Weight (Monoisotopic): 882.2546

AlogP: 11.03

#Rotatable Bonds: 12

Polar Surface Area: 122.38

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.80

CX LogP: 11.97

CX LogD: 11.97

Aromatic Rings: 9

Heavy Atoms: 64

QED Weighted: 0.12

Np Likeness Score: -0.62

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