ID: ALA2271072

Max Phase: Preclinical

Molecular Formula: C15H15ClN6O6S2

Molecular Weight: 474.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1

Standard InChI:  InChI=1S/C15H15ClN6O6S2/c1-3-29(24,25)12-13(22-7-5-4-6-10(22)18-12)30(26,27)21-15(23)20-14-17-9(16)8-11(19-14)28-2/h4-8H,3H2,1-2H3,(H2,17,19,20,21,23)

Standard InChI Key:  RWCUNSLDGLRNHQ-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: 474.91

Molecular Weight (Monoisotopic): 474.0183

AlogP: 1.09

#Rotatable Bonds: 6

Polar Surface Area: 161.72

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.01

CX Basic pKa: 0.88

CX LogP: 1.31

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.84

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