2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-N-ethyl-N-propionylnicotinamide

ID: ALA2288501

Chembl Id: CHEMBL2288501

PubChem CID: 76323881

Max Phase: Preclinical

Molecular Formula: C18H22N6O7S

Molecular Weight: 466.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)N(CC)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

Standard InChI:  InChI=1S/C18H22N6O7S/c1-5-14(25)24(6-2)16(26)11-8-7-9-19-15(11)32(28,29)23-18(27)22-17-20-12(30-3)10-13(21-17)31-4/h7-10H,5-6H2,1-4H3,(H2,20,21,22,23,27)

Standard InChI Key:  DAYTVZIAFNXULE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288501

   2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-ethyl-N-propanoylpyridine-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: 466.48

Molecular Weight (Monoisotopic): 466.1271

AlogP: 0.80

#Rotatable Bonds: 8

Polar Surface Area: 169.78

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: 2.68

CX LogP: 1.60

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.25

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