ID: ALA2271082

Max Phase: Preclinical

Molecular Formula: C16H18N6O6S2

Molecular Weight: 454.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[S+]([O-])c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

Standard InChI:  InChI=1S/C16H18N6O6S2/c1-4-29(24)13-14(22-8-6-5-7-10(22)17-13)30(25,26)21-16(23)20-15-18-11(27-2)9-12(19-15)28-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)

Standard InChI Key:  GPWYLWBDJARPPW-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: 454.49

Molecular Weight (Monoisotopic): 454.0729

AlogP: 0.78

#Rotatable Bonds: 7

Polar Surface Area: 159.87

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.04

CX Basic pKa: 2.68

CX LogP: 0.82

CX LogD: -0.11

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.36

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