ID: ALA2271071

Max Phase: Preclinical

Molecular Formula: C16H18N6O5S2

Molecular Weight: 438.49

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H18N6O5S2/c1-4-28(24,25)13-14(22-8-6-5-7-12(22)19-13)29(26,27)21-16(23)20-15-17-10(2)9-11(3)18-15/h5-9H,4H2,1-3H3,(H2,17,18,20,21,23)

Standard InChI Key:  CGRFMDGVOXUOPO-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: 438.49

Molecular Weight (Monoisotopic): 438.0780

AlogP: 1.05

#Rotatable Bonds: 5

Polar Surface Area: 152.49

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.01

CX Basic pKa: 2.37

CX LogP: 0.31

CX LogD: -0.62

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.80

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