2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-N-(2,2,2-trifluoroethyl)nicotinamide

ID: ALA2288514

Chembl Id: CHEMBL2288514

PubChem CID: 76320235

Max Phase: Preclinical

Molecular Formula: C15H15F3N6O6S

Molecular Weight: 464.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)NCC(F)(F)F)n1

Standard InChI:  InChI=1S/C15H15F3N6O6S/c1-29-9-6-10(30-2)22-13(21-9)23-14(26)24-31(27,28)12-8(4-3-5-19-12)11(25)20-7-15(16,17)18/h3-6H,7H2,1-2H3,(H,20,25)(H2,21,22,23,24,26)

Standard InChI Key:  NEHRJUFBMHAZEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288514

   2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-(2,2,2-trifluoroethyl)pyridine-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: 464.38

Molecular Weight (Monoisotopic): 464.0726

AlogP: 0.69

#Rotatable Bonds: 7

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: 1.51

CX LogD: 0.58

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.66

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