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Compounds
ALA2251265

{2-[5-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-[1,3,4]-thiadiazol-2-ylsulfanylmethyl]phenyl}-methoxyiminoacetic Acid Methyl Ester

ID: ALA2251265

Chembl Id: CHEMBL2251265

PubChem CID: 16127106

Max Phase: Preclinical

Molecular Formula: C21H21N7O3S3

Molecular Weight: 515.65

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)s1

Standard InChI: InChI=1S/C21H21N7O3S3/c1-12-9-13(2)28-19(22-12)23-20(26-28)32-11-16-24-25-21(34-16)33-10-14-7-5-6-8-15(14)17(27-31-4)18(29)30-3/h5-9H,10-11H2,1-4H3/b27-17+

Standard InChI Key: MAVNJWRYZDVRDL-WPWMEQJKSA-N

Alternative Forms

Parent:

ALA2251265
methyl (2E)-2-[2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate

Associated Targets(non-human)

Colletotrichum gossypii (62 Activities)

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

Dothiorella gregaria (66 Activities)

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

Fusarium graminearum (1554 Activities)

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Botrytis (43 Activities)

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

Rhizoctonia solani (2251 Activities)

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

Fusarium oxysporum (3998 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: 515.65	Molecular Weight (Monoisotopic): 515.0868	AlogP: 3.70	#Rotatable Bonds: 9
Polar Surface Area: 116.75	Molecular Species: NEUTRAL	HBA: 13	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.33	CX LogD: 4.33
Aromatic Rings: 4	Heavy Atoms: 34	QED Weighted: 0.14	Np Likeness Score: -1.99

References

1. Huang W, Zhao PL, Liu CL, Chen Q, Liu ZM, Yang GF.. (2007) Design, synthesis, and fungicidal activities of new strobilurin derivatives., 55 (8): [PMID:17371044] [10.1021/jf0632987]

Source

Source(1):

Scientific Literature