ID: ALA2288494

Max Phase: Preclinical

Molecular Formula: C15H16F2N6O6S

Molecular Weight: 446.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC(F)F)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1

Standard InChI:  InChI=1S/C15H16F2N6O6S/c1-23(2)12(24)8-5-4-6-18-11(8)30(26,27)22-15(25)21-14-19-9(28-3)7-10(20-14)29-13(16)17/h4-7,13H,1-3H3,(H2,19,20,21,22,25)

Standard InChI Key:  DAPMJWHIMIEPEF-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: 446.39

Molecular Weight (Monoisotopic): 446.0820

AlogP: 0.69

#Rotatable Bonds: 7

Polar Surface Area: 152.71

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.04

CX LogP: 1.71

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.77

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