N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-3-(piperidine-1-carbonyl)pyridine-2-sulfonamide

ID: ALA2288500

Chembl Id: CHEMBL2288500

PubChem CID: 76331120

Max Phase: Preclinical

Molecular Formula: C18H22N6O6S

Molecular Weight: 450.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N2CCCCC2)n1

Standard InChI:  InChI=1S/C18H22N6O6S/c1-29-13-11-14(30-2)21-17(20-13)22-18(26)23-31(27,28)15-12(7-6-8-19-15)16(25)24-9-4-3-5-10-24/h6-8,11H,3-5,9-10H2,1-2H3,(H2,20,21,22,23,26)

Standard InChI Key:  ZNQZFEOIOIXNLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288500

   1-(4,6-Dimethoxypyrimidin-2-yl)-3-[3-(piperidine-1-carbonyl)pyridin-2-yl]sulfonylurea

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: 450.48

Molecular Weight (Monoisotopic): 450.1322

AlogP: 1.03

#Rotatable Bonds: 6

Polar Surface Area: 152.71

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 1.63

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -1.45

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