ethyl 5-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-1-methyl-1H-pyrazole-4-carboxylate

ID: ALA2313155

Chembl Id: CHEMBL2313155

Cas Number: 93697-74-6

PubChem CID: 91750

Product Number: P140866M

Max Phase: Preclinical

Molecular Formula: C14H18N6O7S

Molecular Weight: 414.40

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Pyrazosulfuron Ethyl | Pyrazosulfuron-ethyl|93697-74-6|Agreen|Sirius|Pyrazosulfuron ethyl|ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate|CHEMBL2313155|CHEBI:81752|3K2T2626KI|1H-Pyrazole-4-carboxylic acid, 5-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-1-methyl-, ethyl ester|Pyrazosulfuron-ethyl 100 microg/mL in Acetonitrile|NC-311|1H-Pyrazole-4-carboxylic acid, 5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-Show More⌵

Canonical SMILES:  CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

Standard InChI:  InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)

Standard InChI Key:  BGNQYGRXEXDAIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313155

   PYRAZOSULFURON ETHYL

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: 414.40

Molecular Weight (Monoisotopic): 414.0958

AlogP: -0.09

#Rotatable Bonds: 7

Polar Surface Area: 163.63

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.04

CX Basic pKa: 2.68

CX LogP: 0.98

CX LogD: 0.05

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.31

References

1. YAMAMOTO S, SATO T, IWASAWA Y, SUZUKI F, IKAI T, SUZUKI K, NAWAMAKI T.  (1990)  Selective Herbicidal Activities of Ethyl 5-(4, 6-Dimethoxypyrimidin-2-ylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate and Its Related Compounds,  15  (4): [10.1584/jpestics.15.531]

2. Lee YT, Cui CJ, Chow EW, Pue N, Lonhienne T, Wang JG, Fraser JA, Guddat LW..  (2013)  Sulfonylureas have antifungal activity and are potent inhibitors of Candida albicans acetohydroxyacid synthase.,  56  (1): [PMID:23237384] [10.1021/jm301501k]

Source

Source(1):

• Scientific Literature