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

ID: ALA2288516

Chembl Id: CHEMBL2288516

PubChem CID: 14346877

Max Phase: Preclinical

Molecular Formula: C14H16N6O6S

Molecular Weight: 396.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

Standard InChI:  InChI=1S/C14H16N6O6S/c1-15-11(21)8-5-4-6-16-12(8)27(23,24)20-14(22)19-13-17-9(25-2)7-10(18-13)26-3/h4-7H,1-3H3,(H,15,21)(H2,17,18,19,20,22)

Standard InChI Key:  RXZWBHXHYOYMGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288516

   2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-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: 396.39

Molecular Weight (Monoisotopic): 396.0852

AlogP: -0.24

#Rotatable Bonds: 6

Polar Surface Area: 161.50

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 0.56

CX LogD: -0.37

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.41

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