2-(N-(4,6-dimethylpyrimidin-2-ylcarbamoyl)sulfamoyl)-N,N-dimethylnicotinamide

ID: ALA2288498

Chembl Id: CHEMBL2288498

PubChem CID: 57169324

Max Phase: Preclinical

Molecular Formula: C15H18N6O4S

Molecular Weight: 378.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1

Standard InChI:  InChI=1S/C15H18N6O4S/c1-9-8-10(2)18-14(17-9)19-15(23)20-26(24,25)12-11(6-5-7-16-12)13(22)21(3)4/h5-8H,1-4H3,(H2,17,18,19,20,23)

Standard InChI Key:  KLSGPUYORTWTLH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288498

   2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-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: 378.41

Molecular Weight (Monoisotopic): 378.1110

AlogP: 0.70

#Rotatable Bonds: 4

Polar Surface Area: 134.25

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.98

CX Basic pKa: 2.37

CX LogP: 0.17

CX LogD: -0.76

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.72

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