N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(methylthio)imidazo[1,2-a]pyridine-3-sulfonamide

ID: ALA2271086

Chembl Id: CHEMBL2271086

PubChem CID: 14421848

Max Phase: Preclinical

Molecular Formula: C15H16N6O5S2

Molecular Weight: 424.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(SC)nc3ccccn23)n1

Standard InChI:  InChI=1S/C15H16N6O5S2/c1-25-10-8-11(26-2)18-14(17-10)19-15(22)20-28(23,24)13-12(27-3)16-9-6-4-5-7-21(9)13/h4-8H,1-3H3,(H2,17,18,19,20,22)

Standard InChI Key:  UETIUKKLDQXSLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2271086

   1-(4,6-Dimethoxypyrimidin-2-yl)-3-(2-methylsulfanylimidazo[1,2-a]pyridin-3-yl)sulfonylurea

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: 424.46

Molecular Weight (Monoisotopic): 424.0624

AlogP: 1.37

#Rotatable Bonds: 6

Polar Surface Area: 136.81

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.05

CX Basic pKa: 2.73

CX LogP: 2.20

CX LogD: 1.27

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.70

References

1. ITOH S, OHTA K, YAMAWAKI T, ISHIDA Y.  (2001)  Synthesis and Herbicidal Activity of Sulfonylurea Compounds with Imidazo [1, 2-a] pyridine Moiety,  26  (2): [10.1584/jpestics.26.162]

Source

Source(1):

• Scientific Literature