ID: ALA2271074

Max Phase: Preclinical

Molecular Formula: C20H18N6O6S2

Molecular Weight: 502.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c([S+]([O-])c3ccccc3)nc3ccccn23)n1

Standard InChI:  InChI=1S/C20H18N6O6S2/c1-31-15-12-16(32-2)23-19(22-15)24-20(27)25-34(29,30)18-17(21-14-10-6-7-11-26(14)18)33(28)13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,22,23,24,25,27)

Standard InChI Key:  MLSDKQADAYVRNE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 502.53

Molecular Weight (Monoisotopic): 502.0729

AlogP: 1.82

#Rotatable Bonds: 7

Polar Surface Area: 159.87

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.04

CX Basic pKa: 2.68

CX LogP: 2.39

CX LogD: 1.46

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.19

References

1. ITOH S, OHTA K, YAMAWAKI T, ISHIDA Y.  (2001)  Synthesis and Herbicidal Activity of Sulfonylurea Compounds with Imidazo [1, 2-a] pyridine Moiety,  26  (2): [10.1584/jpestics.26.162]

Source

Source(1):

• Scientific Literature