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Compounds
ALA2251340

{2-[4-Amino-5-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]phenyl}-3-methoxyacrylic Acid Methyl Ester

ID: ALA2251340

Chembl Id: CHEMBL2251340

PubChem CID: 16127025

Max Phase: Preclinical

Molecular Formula: C22H24N8O3S2

Molecular Weight: 512.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)n1N

Standard InChI: InChI=1S/C22H24N8O3S2/c1-13-9-14(2)30-20(24-13)25-21(28-30)34-12-18-26-27-22(29(18)23)35-11-15-7-5-6-8-16(15)17(10-32-3)19(31)33-4/h5-10H,11-12,23H2,1-4H3/b17-10+

Standard InChI Key: JFYRROBSYILYSD-LICLKQGHSA-N

Alternative Forms

Parent:

ALA2251340
methyl (E)-2-[2-[[4-amino-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate

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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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: 512.62	Molecular Weight (Monoisotopic): 512.1413	AlogP: 2.79	#Rotatable Bonds: 9
Polar Surface Area: 135.34	Molecular Species: NEUTRAL	HBA: 13	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 1.60	CX LogP: 2.35	CX LogD: 2.35
Aromatic Rings: 4	Heavy Atoms: 35	QED Weighted: 0.12	Np Likeness Score: -1.88

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