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Compounds
ALA2289748

1-[2-Fluoro-1-(fluoromethyl)ethoxy]-6-trifluoromethyl-N-(5,8-dimethoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)benzenesulfonamide

ID: ALA2289748

Chembl Id: CHEMBL2289748

PubChem CID: 18366176

Max Phase: Preclinical

Molecular Formula: C17H16F5N5O5S

Molecular Weight: 497.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OC(CF)CF)cccc3C(F)(F)F)nc12

Standard InChI: InChI=1S/C17H16F5N5O5S/c1-30-12-8-23-16(31-2)27-14(12)24-15(25-27)26-33(28,29)13-10(17(20,21)22)4-3-5-11(13)32-9(6-18)7-19/h3-5,8-9H,6-7H2,1-2H3,(H,25,26)

Standard InChI Key: MYDVGDYPFVQBJB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2289748
2-(1,3-difluoropropan-2-yloxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

Associated Targets(non-human)

Schoenoplectiella juncoides (1014 Activities)

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

Echinochloa crus-galli (3685 Activities)

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

Oryza sativa (2923 Activities)

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

Pontederia vaginalis (622 Activities)

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

Cyperus difformis (556 Activities)

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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: 497.40	Molecular Weight (Monoisotopic): 497.0792	AlogP: 2.65	#Rotatable Bonds: 9
Polar Surface Area: 116.94	Molecular Species: NEUTRAL	HBA: 9	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 10	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.55	CX Basic pKa:	CX LogP: 2.68	CX LogD: 2.03
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.45	Np Likeness Score: -1.11

References

1. Johnson TC, Martin TP, Mann RK, Pobanz MA.. (2009) Penoxsulam--structure-activity relationships of triazolopyrimidine sulfonamides., 17 (12): [PMID:19464188] [10.1016/j.bmc.2009.02.010]

Source

Source(1):

Scientific Literature