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Compounds
ALA1823947

N-(4-methoxybenzyl)-3-methyl-2-(2-methylbenzo[d]thiazole-6-sulfonamido)butanamide

ID: ALA1823947

Chembl Id: CHEMBL1823947

PubChem CID: 6622676

Max Phase: Preclinical

Molecular Formula: C21H25N3O4S2

Molecular Weight: 447.58

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1

Standard InChI: InChI=1S/C21H25N3O4S2/c1-13(2)20(21(25)22-12-15-5-7-16(28-4)8-6-15)24-30(26,27)17-9-10-18-19(11-17)29-14(3)23-18/h5-11,13,20,24H,12H2,1-4H3,(H,22,25)

Standard InChI Key: BIBHQRGCGJCTRJ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1823947
N~1~-(4-methoxybenzyl)-N~2~-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]valinamide

Associated Targets(Human)

HEK293 (82097 Activities)

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

Associated Targets(non-human)

luxN Autoinducer 1 sensor kinase/phosphatase luxN (14 Activities)

Discover Target: luxN

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

Candida albicans (78123 Activities)

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Cryptococcus neoformans (21258 Activities)

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Escherichia coli (133304 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Acinetobacter baumannii (41033 Activities)

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Staphylococcus aureus (210822 Activities)

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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: 447.58	Molecular Weight (Monoisotopic): 447.1286	AlogP: 3.23	#Rotatable Bonds: 8
Polar Surface Area: 97.39	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.88	CX Basic pKa: 2.37	CX LogP: 2.98	CX LogD: 2.98
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.55	Np Likeness Score: -1.87

References

1. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD.. (2010) Medicinal chemistry as a conduit for the modulation of quorum sensing., 53 (21): [PMID:20669927] [10.1021/jm901742e]
2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161]
3. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H.. (2020) Current advances in Vibrio harveyi quorum sensing as drug discovery targets., 207 [PMID:32871343] [10.1016/j.ejmech.2020.112741]

Source

Source(2):