ID: ALA2288503

Max Phase: Preclinical

Molecular Formula: C16H18N6O6S

Molecular Weight: 422.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)NC2CC2)n1

Standard InChI:  InChI=1S/C16H18N6O6S/c1-27-11-8-12(28-2)20-15(19-11)21-16(24)22-29(25,26)14-10(4-3-7-17-14)13(23)18-9-5-6-9/h3-4,7-9H,5-6H2,1-2H3,(H,18,23)(H2,19,20,21,22,24)

Standard InChI Key:  UKFKSLHETNIYTE-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: 422.42

Molecular Weight (Monoisotopic): 422.1009

AlogP: 0.29

#Rotatable Bonds: 7

Polar Surface Area: 161.50

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 1.02

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.46

References

1. MURAI S, HAGA T, SAKASHITA N, NAKAMURA Y, HONDA C, HONZAWA S, KIMURA F, TSUJII Y, NISHIYAMA R.  (1995)  Synthesis and Herbicidal Activity of Sulfonylureas; SL-950 and Its Related Compounds,  20  (4): [10.1584/jpestics.20.453]

Source

Source(1):

• Scientific Literature