2-Nitro-7-((2-phenylthiazol-5-yl)methyl)imidazo[1,2-a]pyrazin-8(7H)-one

ID: ALA5267783

Chembl Id: CHEMBL5267783

Max Phase: Preclinical

Molecular Formula: C16H11N5O3S

Molecular Weight: 353.36

Names and Identifiers

Canonical SMILES:  O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cnc(-c2ccccc2)s1

Standard InChI:  InChI=1S/C16H11N5O3S/c22-16-14-18-13(21(23)24)10-19(14)6-7-20(16)9-12-8-17-15(25-12)11-4-2-1-3-5-11/h1-8,10H,9H2

Standard InChI Key:  OZLQDOUABNLNDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267783

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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: 353.36

Molecular Weight (Monoisotopic): 353.0583

AlogP: 2.58

#Rotatable Bonds: 4

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: 2.25

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -1.84

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