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

ID: ALA2271078

Chembl Id: CHEMBL2271078

PubChem CID: 14421851

Max Phase: Preclinical

Molecular Formula: C17H20N6O5S2

Molecular Weight: 452.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H20N6O5S2/c1-10(2)29-14-15(23-8-6-5-7-11(23)18-14)30(25,26)22-17(24)21-16-19-12(27-3)9-13(20-16)28-4/h5-10H,1-4H3,(H2,19,20,21,22,24)

Standard InChI Key:  XEYIYLVVHLIACA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2271078

   1-(4,6-Dimethoxypyrimidin-2-yl)-3-(2-propan-2-ylsulfanylimidazo[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: 452.52

Molecular Weight (Monoisotopic): 452.0937

AlogP: 2.15

#Rotatable Bonds: 7

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: 2.77

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.67

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