2-Nitro-7-((5-(p-tolyl)pyridin-3-yl)methyl)imidazo[1,2-a]pyrazin-8(7H)-one

ID: ALA5272020

Chembl Id: CHEMBL5272020

Max Phase: Preclinical

Molecular Formula: C19H15N5O3

Molecular Weight: 361.36

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cncc(Cn3ccn4cc([N+](=O)[O-])nc4c3=O)c2)cc1

Standard InChI:  InChI=1S/C19H15N5O3/c1-13-2-4-15(5-3-13)16-8-14(9-20-10-16)11-23-7-6-22-12-17(24(26)27)21-18(22)19(23)25/h2-10,12H,11H2,1H3

Standard InChI Key:  LVGPQKVIFSLTPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272020

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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: 361.36

Molecular Weight (Monoisotopic): 361.1175

AlogP: 2.82

#Rotatable Bonds: 4

Polar Surface Area: 95.33

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: 4.43

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -1.40

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