2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-N-methoxy-N-methylnicotinamide

ID: ALA2288508

Chembl Id: CHEMBL2288508

PubChem CID: 14346882

Max Phase: Preclinical

Molecular Formula: C15H18N6O7S

Molecular Weight: 426.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)OC)n1

Standard InChI:  InChI=1S/C15H18N6O7S/c1-21(28-4)13(22)9-6-5-7-16-12(9)29(24,25)20-15(23)19-14-17-10(26-2)8-11(18-14)27-3/h5-8H,1-4H3,(H2,17,18,19,20,23)

Standard InChI Key:  LJUIMIBZJRVOIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288508

   2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-methoxy-N-methylpyridine-3-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: 426.41

Molecular Weight (Monoisotopic): 426.0958

AlogP: 0.03

#Rotatable Bonds: 7

Polar Surface Area: 161.94

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 0.93

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.50

References

1. MURAI S, HAGA T, SAKASHITA N, NAKAMURA Y, HONDA C, HONZAWA S, KIMURA F, TSUJII Y, NISHIYAMA R.  (1995)  Synthesis and Herbicidal Activity of Sulfonylureas; SL-950 and Its Related Compounds,  20  (4): [10.1584/jpestics.20.453]

Source

Source(1):

• Scientific Literature