ID: ALA2251449

Max Phase: Preclinical

Molecular Formula: C14H10F4N4O7S

Molecular Weight: 454.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c1ccccc1C(=O)O

Standard InChI:  InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)

Standard InChI Key:  GPGLBXMQFQQXDV-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: 454.31

Molecular Weight (Monoisotopic): 454.0206

AlogP: 1.89

#Rotatable Bonds: 8

Polar Surface Area: 156.81

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.19

CX Basic pKa: 1.32

CX LogP: 3.27

CX LogD: -0.85

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.29

References

1. Sikkema PH, Kramer C, Vyn JD, Kells JJ, Hillger DE, Soltani N..  (2007)  Control of Muhlenbergia frondosa (wirestem muhly) with post-emergence sulfonylurea herbicides in maize (Zea mays),  26  (10): [10.1016/j.cropro.2007.02.006]

2. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Gene Expression Atlas Compounds