2-(N-(4,6-dimethoxy-1,3,5-triazin-2-ylcarbamoyl)sulfamoyl)-N,N-dimethylnicotinamide

ID: ALA2288491

Chembl Id: CHEMBL2288491

PubChem CID: 76331117

Max Phase: Preclinical

Molecular Formula: C14H17N7O6S

Molecular Weight: 411.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)nc(OC)n1

Standard InChI:  InChI=1S/C14H17N7O6S/c1-21(2)10(22)8-6-5-7-15-9(8)28(24,25)20-12(23)16-11-17-13(26-3)19-14(18-11)27-4/h5-7H,1-4H3,(H2,16,17,18,19,20,23)

Standard InChI Key:  UBAPXJNXILOTIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288491

   2-[(4,6-dimethoxy-1,3,5-triazin-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: 411.40

Molecular Weight (Monoisotopic): 411.0961

AlogP: -0.50

#Rotatable Bonds: 6

Polar Surface Area: 165.60

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa:

CX LogP: 0.75

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.63

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