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

ID: ALA3113663

PubChem CID: 76317667

Max Phase: Preclinical

Molecular Formula: C50H38N4O6S2

Molecular Weight: 855.01

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(-c4c(S(=O)(=O)c5ccccc5)c(-c5ccc(OC)cc5)nn4-c4ccccc4)cc3)c2S(=O)(=O)c2ccccc2)cc1

Standard InChI: InChI=1S/C50H38N4O6S2/c1-59-41-31-27-35(28-32-41)45-49(61(55,56)43-19-11-5-12-20-43)47(53(51-45)39-15-7-3-8-16-39)37-23-25-38(26-24-37)48-50(62(57,58)44-21-13-6-14-22-44)46(36-29-33-42(60-2)34-30-36)52-54(48)40-17-9-4-10-18-40/h3-34H,1-2H3

Standard InChI Key: RXHXPEAIOJTXGT-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(non-human)

Penicillium chrysogenum (1593 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Aspergillus niger (16508 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Klebsiella pneumoniae (43867 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus subtilis (32866 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

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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

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: 855.01	Molecular Weight (Monoisotopic): 854.2233	AlogP: 10.41	#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: 10.94	CX LogD: 10.94
Aromatic Rings: 9	Heavy Atoms: 62	QED Weighted: 0.12	Np Likeness Score: -0.59

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

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source