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

ID: ALA2288506

Chembl Id: CHEMBL2288506

PubChem CID: 14346881

Max Phase: Preclinical

Molecular Formula: C16H20N6O6S

Molecular Weight: 424.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H20N6O6S/c1-5-22(2)14(23)10-7-6-8-17-13(10)29(25,26)21-16(24)20-15-18-11(27-3)9-12(19-15)28-4/h6-9H,5H2,1-4H3,(H2,18,19,20,21,24)

Standard InChI Key:  BYUFJNILVDHKLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288506

   2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-ethyl-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: 424.44

Molecular Weight (Monoisotopic): 424.1165

AlogP: 0.49

#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: 1.14

CX LogD: 0.21

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.55

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