ID: ALA2271080

Max Phase: Preclinical

Molecular Formula: C17H20N6O6S2

Molecular Weight: 468.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H20N6O6S2/c1-4-9-30(25)14-15(23-8-6-5-7-11(23)18-14)31(26,27)22-17(24)21-16-19-12(28-2)10-13(20-16)29-3/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,22,24)

Standard InChI Key:  GCABXGCWRVHNHH-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: 468.52

Molecular Weight (Monoisotopic): 468.0886

AlogP: 1.17

#Rotatable Bonds: 8

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: 1.34

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.29

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