2-Nitro-7-(2-oxo-2-phenylethyl)imidazo[1,2-a]pyrazin-8(7H)-one

ID: ALA5271296

Chembl Id: CHEMBL5271296

Max Phase: Preclinical

Molecular Formula: C14H10N4O4

Molecular Weight: 298.26

Names and Identifiers

Canonical SMILES:  O=C(Cn1ccn2cc([N+](=O)[O-])nc2c1=O)c1ccccc1

Standard InChI:  InChI=1S/C14H10N4O4/c19-11(10-4-2-1-3-5-10)8-17-7-6-16-9-12(18(21)22)15-13(16)14(17)20/h1-7,9H,8H2

Standard InChI Key:  ZQCVPDDKYWRDTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271296

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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: 298.26

Molecular Weight (Monoisotopic): 298.0702

AlogP: 1.29

#Rotatable Bonds: 4

Polar Surface Area: 99.51

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: 1.71

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.41

Np Likeness Score: -1.51

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