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

ID: ALA2288507

Chembl Id: CHEMBL2288507

PubChem CID: 76334710

Max Phase: Preclinical

Molecular Formula: C16H17F3N6O6S

Molecular Weight: 478.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H17F3N6O6S/c1-25(8-16(17,18)19)13(26)9-5-4-6-20-12(9)32(28,29)24-15(27)23-14-21-10(30-2)7-11(22-14)31-3/h4-7H,8H2,1-3H3,(H2,21,22,23,24,27)

Standard InChI Key:  YVVJFRVYOBDGCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288507

   2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-methyl-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: 478.41

Molecular Weight (Monoisotopic): 478.0882

AlogP: 1.03

#Rotatable Bonds: 7

Polar Surface Area: 152.71

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 1.73

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.69

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