ID: ALA2271084

Max Phase: Preclinical

Molecular Formula: C15H16N6O7S2

Molecular Weight: 456.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(S(C)(=O)=O)nc3ccccn23)n1

Standard InChI:  InChI=1S/C15H16N6O7S2/c1-27-10-8-11(28-2)18-14(17-10)19-15(22)20-30(25,26)13-12(29(3,23)24)16-9-6-4-5-7-21(9)13/h4-8H,1-3H3,(H2,17,18,19,20,22)

Standard InChI Key:  GVFRZUGAZDLJHM-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: 456.46

Molecular Weight (Monoisotopic): 456.0522

AlogP: 0.06

#Rotatable Bonds: 6

Polar Surface Area: 170.95

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.01

CX Basic pKa: 2.68

CX LogP: 0.41

CX LogD: -0.51

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.54

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