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

ID: ALA3113664

PubChem CID: 76321379

Max Phase: Preclinical

Molecular Formula: C48H32Cl2N4O4S2

Molecular Weight: 863.85

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=S(=O)(c1ccccc1)c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1-c1ccc(-c2c(S(=O)(=O)c3ccccc3)c(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1

Standard InChI: InChI=1S/C48H32Cl2N4O4S2/c49-37-29-25-33(26-30-37)43-47(59(55,56)41-17-9-3-10-18-41)45(53(51-43)39-13-5-1-6-14-39)35-21-23-36(24-22-35)46-48(60(57,58)42-19-11-4-12-20-42)44(34-27-31-38(50)32-28-34)52-54(46)40-15-7-2-8-16-40/h1-32H

Standard InChI Key: YAHQHLUEUOCUPO-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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 863.85	Molecular Weight (Monoisotopic): 862.1242	AlogP: 11.70	#Rotatable Bonds: 10
Polar Surface Area: 103.92	Molecular Species: NEUTRAL	HBA: 8	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 0.74	CX LogP: 12.46	CX LogD: 12.46
Aromatic Rings: 9	Heavy Atoms: 60	QED Weighted: 0.14	Np Likeness Score: -0.70

1,4-Bis(3-(4-chlorophenyl)-(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