2-Nitro-7-(thiazol-5-ylmethyl)imidazo[1,2-a]pyrazin-8(7H)-one

ID: ALA5283189

Chembl Id: CHEMBL5283189

Max Phase: Preclinical

Molecular Formula: C10H7N5O3S

Molecular Weight: 277.27

Names and Identifiers

Canonical SMILES:  O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cncs1

Standard InChI:  InChI=1S/C10H7N5O3S/c16-10-9-12-8(15(17)18)5-13(9)1-2-14(10)4-7-3-11-6-19-7/h1-3,5-6H,4H2

Standard InChI Key:  JNQBQHXRJBARCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283189

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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: 277.27

Molecular Weight (Monoisotopic): 277.0270

AlogP: 0.91

#Rotatable Bonds: 3

Polar Surface Area: 95.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.52

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -1.80

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