SID14745137

ID: ALA1424300

Chembl Id: CHEMBL1424300

PubChem CID: 2379361

Max Phase: Preclinical

Molecular Formula: C9H8N4OS

Molecular Weight: 220.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc(C(=O)Nc2nccs2)cn1

Standard InChI:  InChI=1S/C9H8N4OS/c1-6-4-12-7(5-11-6)8(14)13-9-10-2-3-15-9/h2-5H,1H3,(H,10,13,14)

Standard InChI Key:  FGEWVMQUDIVVTO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1424300

   5-methyl-N-(thiazol-2-yl)pyrazine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 220.26

Molecular Weight (Monoisotopic): 220.0419

AlogP: 1.49

#Rotatable Bonds: 2

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.27

CX Basic pKa: 0.59

CX LogP: 0.49

CX LogD: 0.49

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -2.59

References

1. PubChem BioAssay data set, 

2. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(2):

• PubChem BioAssays
• University of Dundee - T. cruzi data