2-(2-Nitro-8-oxoimidazo[1,2-a]pyrazin-7(8H)-yl)-N-phenylacetamide

ID: ALA5272514

Chembl Id: CHEMBL5272514

Max Phase: Preclinical

Molecular Formula: C14H11N5O4

Molecular Weight: 313.27

Names and Identifiers

Canonical SMILES:  O=C(Cn1ccn2cc([N+](=O)[O-])nc2c1=O)Nc1ccccc1

Standard InChI:  InChI=1S/C14H11N5O4/c20-12(15-10-4-2-1-3-5-10)9-18-7-6-17-8-11(19(22)23)16-13(17)14(18)21/h1-8H,9H2,(H,15,20)

Standard InChI Key:  OXIPVJBCXSSJHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272514

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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: 313.27

Molecular Weight (Monoisotopic): 313.0811

AlogP: 1.04

#Rotatable Bonds: 4

Polar Surface Area: 111.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.26

CX Basic pKa:

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -2.00

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