ID: ALA1632556

Max Phase: Preclinical

Molecular Formula: C11H13N3O3

Molecular Weight: 235.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccccc1/C=N/N1CCOCC1

Standard InChI:  InChI=1S/C11H13N3O3/c15-14(16)11-4-2-1-3-10(11)9-12-13-5-7-17-8-6-13/h1-4,9H,5-8H2/b12-9+

Standard InChI Key:  WOHFMHNNHDNTKL-FMIVXFBMSA-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: 235.24

Molecular Weight (Monoisotopic): 235.0957

AlogP: 1.26

#Rotatable Bonds: 3

Polar Surface Area: 67.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.22

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.45

Np Likeness Score: -1.91

References

1. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A..  (2010)  Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity.,  45  (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034]

Source

Source(1):

• Scientific Literature