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

ID: ALA2288515

Chembl Id: CHEMBL2288515

PubChem CID: 14346878

Max Phase: Preclinical

Molecular Formula: C15H18N6O6S

Molecular Weight: 410.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H18N6O6S/c1-4-16-12(22)9-6-5-7-17-13(9)28(24,25)21-15(23)20-14-18-10(26-2)8-11(19-14)27-3/h5-8H,4H2,1-3H3,(H,16,22)(H2,18,19,20,21,23)

Standard InChI Key:  SDDIRQTYXUCBSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288515

   2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-ethylpyridine-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: 410.41

Molecular Weight (Monoisotopic): 410.1009

AlogP: 0.15

#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: 0.91

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.51

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