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

ID: ALA2288504

Chembl Id: CHEMBL2288504

PubChem CID: 76313008

Max Phase: Preclinical

Molecular Formula: C17H22N6O6S

Molecular Weight: 438.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H22N6O6S/c1-4-5-8-18-14(24)11-7-6-9-19-15(11)30(26,27)23-17(25)22-16-20-12(28-2)10-13(21-16)29-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,24)(H2,20,21,22,23,25)

Standard InChI Key:  WZHYYONJKRLKOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288504

   N-butyl-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]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: 438.47

Molecular Weight (Monoisotopic): 438.1322

AlogP: 0.93

#Rotatable Bonds: 9

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: 1.88

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.38

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