ID: ALA1421066

Max Phase: Preclinical

Molecular Formula: C12H12N2O4

Molecular Weight: 248.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2noc(CCC(=O)O)n2)cc1

Standard InChI:  InChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)

Standard InChI Key:  WRFNXLGYERRRTO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 248.24

Molecular Weight (Monoisotopic): 248.0797

AlogP: 1.76

#Rotatable Bonds: 5

Polar Surface Area: 85.45

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.20

CX Basic pKa:

CX LogP: 1.96

CX LogD: -1.09

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -1.49

References

1. PubChem BioAssay data set, 

2. 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]

3. 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

Source(2):

• Scientific Literature
• PubChem BioAssays