methyl 2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)nicotinoyl(methyl)carbamate

ID: ALA2288509

Chembl Id: CHEMBL2288509

PubChem CID: 76331121

Max Phase: Preclinical

Molecular Formula: C16H18N6O8S

Molecular Weight: 454.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H18N6O8S/c1-22(16(25)30-4)13(23)9-6-5-7-17-12(9)31(26,27)21-15(24)20-14-18-10(28-2)8-11(19-14)29-3/h5-8H,1-4H3,(H2,18,19,20,21,24)

Standard InChI Key:  QCWNWRCZOXUKCT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288509

   methyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carbonyl]-N-methylcarbamate

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: 454.42

Molecular Weight (Monoisotopic): 454.0907

AlogP: 0.24

#Rotatable Bonds: 6

Polar Surface Area: 179.01

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 1.16

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.24

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