7-(2-(Benzyloxy)ethyl)-2-nitroimidazo[1,2-a]pyrazin-8(7H)-one

ID: ALA5284681

Chembl Id: CHEMBL5284681

Max Phase: Preclinical

Molecular Formula: C15H14N4O4

Molecular Weight: 314.30

Names and Identifiers

Canonical SMILES:  O=c1c2nc([N+](=O)[O-])cn2ccn1CCOCc1ccccc1

Standard InChI:  InChI=1S/C15H14N4O4/c20-15-14-16-13(19(21)22)10-18(14)7-6-17(15)8-9-23-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2

Standard InChI Key:  XNHILLAJGRXTEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284681

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 314.30

Molecular Weight (Monoisotopic): 314.1015

AlogP: 1.62

#Rotatable Bonds: 6

Polar Surface Area: 91.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -1.54

References

1. Ang CW, Tan L, Sykes ML, AbuGharbiyeh N, Debnath A, Reid JC, West NP, Avery VM, Cooper MA, Blaskovich MAT..  (2020)  Antitubercular and Antiparasitic 2-Nitroimidazopyrazinones with Improved Potency and Solubility.,  63  (24.0): [PMID:33151678] [10.1021/acs.jmedchem.0c01372]

Source

Source(1):

• Scientific Literature