4-((4,6-Dimethoxy-1,3,5-triazin-2-yl)thio)-3-fluorobenzoic acid

ID: ALA4469562

Chembl Id: CHEMBL4469562

PubChem CID: 155533795

Max Phase: Preclinical

Molecular Formula: C12H10FN3O4S

Molecular Weight: 311.29

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1nc(OC)nc(Sc2ccc(C(=O)O)cc2F)n1

Standard InChI:  InChI=1S/C12H10FN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(9(17)18)5-7(8)13/h3-5H,1-2H3,(H,17,18)

Standard InChI Key:  ZGBDBWLMPOYPEQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4469562

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Associated Targets(non-human)

Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brassica rapa subsp. oleifera (1696 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sclerotinia sclerotiorum (877 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Phytophthora capsici (336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botryosphaeria berengeriana (484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ceratobasidium cereale (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Colletotrichum (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium fujikuroi (210 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mythimna separata (3306 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tobacco mosaic virus (2972 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 311.29Molecular Weight (Monoisotopic): 311.0376AlogP: 1.88#Rotatable Bonds: 5
Polar Surface Area: 94.43Molecular Species: ACIDHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.69CX Basic pKa: CX LogP: 3.57CX LogD: 0.26
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.89Np Likeness Score: -1.18

References

1. Wu RJ, Zhou KX, Yang H, Song GQ, Li YH, Fu JX, Zhang X, Yu SJ, Wang LZ, Xiong LX, Niu CW, Song FH, Yang H, Wang JG..  (2019)  Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives.,  167  [PMID:30784880] [10.1016/j.ejmech.2019.02.002]

Source