ID: ALA486668

Max Phase: Preclinical

Molecular Formula: C19H14N4O2

Molecular Weight: 330.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cnc2c(cnn2-c2ccccc2)c1Nc1ccccc1

Standard InChI:  InChI=1S/C19H14N4O2/c24-19(25)16-11-20-18-15(17(16)22-13-7-3-1-4-8-13)12-21-23(18)14-9-5-2-6-10-14/h1-12H,(H,20,22)(H,24,25)

Standard InChI Key:  QZAIIKBTEXEDCN-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: 330.35

Molecular Weight (Monoisotopic): 330.1117

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 80.04

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.80

CX Basic pKa: 0.77

CX LogP: 4.63

CX LogD: 1.36

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.61

References

1. Leal B, Afonso IF, Rodrigues CR, Abreu PA, Garrett R, Pinheiro LC, Azevedo AR, Borges JC, Vegi PF, Santos CC, da Silveira FC, Cabral LM, Frugulhetti IC, Bernardino AM, Santos DO, Castro HC..  (2008)  Antibacterial profile against drug-resistant Staphylococcus epidermidis clinical strain and structure-activity relationship studies of 1H-pyrazolo[3,4-b]pyridine and thieno[2,3-b]pyridine derivatives.,  16  (17): [PMID:18701299] [10.1016/j.bmc.2008.07.035]

2. Bernardino AMR, de Azevedo AR, Pinheiro LCdS, Borges JC, Carvalho VL, Miranda MD, de Meneses MDF, Nascimento M, Ferreira D, Rebello MA, Silva VAGGd, de Frugulhetti ICPP.  (2007)  Synthesis and antiviral activity of new 4-(phenylamino)/4-[(methylpyridin-2-yl)amino]-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acids derivatives,  16  (7): [10.1007/s00044-007-9035-6]

Source

Source(1):

• Scientific Literature