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4'-(4-toluenesulfonamido)-chalcone

ID: ALA1169729

Chembl Id: CHEMBL1169729

PubChem CID: 12561200

Max Phase: Preclinical

Molecular Formula: C22H19NO3S

Molecular Weight: 377.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1

Standard InChI: InChI=1S/C22H19NO3S/c1-17-7-14-21(15-8-17)27(25,26)23-20-12-10-19(11-13-20)22(24)16-9-18-5-3-2-4-6-18/h2-16,23H,1H3/b16-9+

Standard InChI Key: MFOIDMXDKSXGLH-CXUHLZMHSA-N

Parent:

ALA1169729
4-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]benzenesulfonamide

HepG2 (196354 Activities)

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

Kcnk10 Potassium channel subfamily K member 10 (4 Activities)

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

Brugia malayi (1377 Activities)

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

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

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

Molecular Weight: 377.47	Molecular Weight (Monoisotopic): 377.1086	AlogP: 4.69	#Rotatable Bonds: 6
Polar Surface Area: 63.24	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.81	CX Basic pKa: ┄	CX LogP: 4.89	CX LogD: 4.77
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.50	Np Likeness Score: -1.03

1. Kim EJ, Ryu HW, Curtis-Long MJ, Han J, Kim JY, Cho JK, Kang D, Park KH.. (2010) Chemoselective regulation of TREK2 channel: activation by sulfonate chalcones and inhibition by sulfonamide chalcones., 20 (14): [PMID:20570515] [10.1016/j.bmcl.2010.05.033]
2. Ghorab MM, Ragab FA, Heiba HI, El-Gazzar MG, Zahran SS.. (2015) Synthesis, anticancer and radiosensitizing evaluation of some novel sulfonamide derivatives., 92 [PMID:25618015] [10.1016/j.ejmech.2015.01.036]
3. Bahekar SP, Hande SV, Agrawal NR, Chandak HS, Bhoj PS, Goswami K, Reddy MVR.. (2016) Sulfonamide chalcones: Synthesis and in vitro exploration for therapeutic potential against Brugia malayi., 124 [PMID:27592395] [10.1016/j.ejmech.2016.08.042]

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