SID47195164

Names and Identifiers

Canonical SMILES: COc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1

Standard InChI: InChI=1S/C23H23N3O5S2/c1-31-23-14-7-6-13-20(23)22-16-21(17-9-8-10-18(15-17)25-32(2,27)28)24-26(22)33(29,30)19-11-4-3-5-12-19/h3-15,22,25H,16H2,1-2H3

Standard InChI Key: DFAXAMOBJKXAFS-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1589020
N-(3-(5-(2-methoxyphenyl)-1-(phenylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide

Associated Targets(Human)

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)

Discover Target: KPNB1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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skn-1 Protein skinhead-1 (1832 Activities)

Discover Target: skn-1

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

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 485.59	Molecular Weight (Monoisotopic): 485.1079	AlogP: 3.61	#Rotatable Bonds: 7
Polar Surface Area: 105.14	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.49	CX Basic pKa: ┄	CX LogP: 2.73	CX LogD: 2.72
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.55	Np Likeness Score: -1.41

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays