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N-{2-[(4-Bromobenzyl)sulfonyl]ethyl}-N,N-dimethylamine

ID: ALA3109923

Chembl Id: CHEMBL3109923

PubChem CID: 72793907

Max Phase: Preclinical

Molecular Formula: C11H16BrNO2S

Molecular Weight: 306.23

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)CCS(=O)(=O)Cc1ccc(Br)cc1

Standard InChI: InChI=1S/C11H16BrNO2S/c1-13(2)7-8-16(14,15)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3

Standard InChI Key: NYZMPNZJUXKRFO-UHFFFAOYSA-N

Parent:

ALA3109923
2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine

Tlr4 Toll-like receptor 4 (808 Activities)

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

Mus musculus (284745 Activities)

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

Tlr9 Toll-like receptor 9 (360 Activities)

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

Tlr2 TLR2/TLR6 (253 Activities)

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

J774.A1 (2436 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: 306.23	Molecular Weight (Monoisotopic): 305.0085	AlogP: 1.93	#Rotatable Bonds: 5
Polar Surface Area: 37.38	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.56	CX LogP: 1.52	CX LogD: 1.46
Aromatic Rings: 1	Heavy Atoms: 16	QED Weighted: 0.83	Np Likeness Score: -1.31

1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W.. (2013) Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis., 56 (24): [PMID:24228757] [10.1021/jm401251p]
2. Chen P, Yu Y, Su S, Du Z, Cai B, Sun X, Chattipakorn N, Samorodov AV, Pavlov VN, Tang Q, Cho WJ, Liang G.. (2023) Design, synthesis, and bioactivity evaluation of novel 1-(4-(benzylsulfonyl)-2-nitrophenyl) derivatives as potential anti-inflammatory agents against LPS-induced acute lung injury., 80 [PMID:36462751] [10.1016/j.bmcl.2022.129097]

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