ID: ALA2442674

Max Phase: Preclinical

Molecular Formula: C12H12N2O3

Molecular Weight: 232.24

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(-c2noc(CCC(=O)O)n2)cc1

Standard InChI:  InChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)

Standard InChI Key:  DEEIJRMZDVOOAA-UHFFFAOYSA-N

Associated Targets(non-human)

Fusarium verticillioides 912 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aedes aegypti 630 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Properties

Molecular Weight: 232.24Molecular Weight (Monoisotopic): 232.0848AlogP: 2.06#Rotatable Bonds: 4
Polar Surface Area: 76.22Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.43CX Basic pKa: CX LogP: 2.65CX LogD: -0.23
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.87Np Likeness Score: -1.72

References

1. Neves Filho RA, da Silva CA, da Silva CS, Brustein VP, do Amaral Ferraz Navarro DM, dos Santos FA, Alves LC, dos Santos Cavalcanti MG, Srivastava RM, das Graças Carneiro-Da-Cunha M..  (2009)  Improved microwave-mediated synthesis of 3-(3-aryl-1,2,4-oxadiazol-5-yl)propionic acids and their larvicidal and fungal growth inhibitory properties.,  57  (8): [PMID:19652406] [10.1248/cpb.57.819]
2. Oliveira VS, Pimenteira C, da Silva-Alves DC, Leal LL, Neves-Filho RA, Navarro DM, Santos GK, Dutra KA, dos Anjos JV, Soares TA..  (2013)  The enzyme 3-hydroxykynurenine transaminase as potential target for 1,2,4-oxadiazoles with larvicide activity against the dengue vector Aedes aegypti.,  21  (22): [PMID:24095017] [10.1016/j.bmc.2013.09.020]

Source