ID: ALA2288505

Max Phase: Preclinical

Molecular Formula: C16H18N6O8S

Molecular Weight: 454.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

Standard InChI:  InChI=1S/C16H18N6O8S/c1-28-10-7-11(29-2)20-15(19-10)21-16(25)22-31(26,27)14-9(5-4-6-17-14)13(24)18-8-12(23)30-3/h4-7H,8H2,1-3H3,(H,18,24)(H2,19,20,21,22,25)

Standard InChI Key:  GIUFHZKKKSBUOR-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: 454.42

Molecular Weight (Monoisotopic): 454.0907

AlogP: -0.70

#Rotatable Bonds: 8

Polar Surface Area: 187.80

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 0.18

CX LogD: -0.75

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.34

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