N-allyl-2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)nicotinamide

ID: ALA2288512

Chembl Id: CHEMBL2288512

PubChem CID: 76331122

Max Phase: Preclinical

Molecular Formula: C16H18N6O6S

Molecular Weight: 422.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H18N6O6S/c1-4-7-17-13(23)10-6-5-8-18-14(10)29(25,26)22-16(24)21-15-19-11(27-2)9-12(20-15)28-3/h4-6,8-9H,1,7H2,2-3H3,(H,17,23)(H2,19,20,21,22,24)

Standard InChI Key:  ZIRXGFLTWPSFGV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288512

   2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-prop-2-enylpyridine-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: 422.42

Molecular Weight (Monoisotopic): 422.1009

AlogP: 0.31

#Rotatable Bonds: 8

Polar Surface Area: 161.50

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 1.29

CX LogD: 0.36

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.43

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