ID: ALA253279

Max Phase: Preclinical

Molecular Formula: C18H12ClF9N2O3S

Molecular Weight: 542.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\OCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F

Standard InChI:  InChI=1S/C18H12ClF9N2O3S/c1-9(13-7-12(19)4-5-15(13)30-34(31,32)18(26,27)28)29-33-8-10-2-3-11(16(20,21)22)6-14(10)17(23,24)25/h2-7,30H,8H2,1H3/b29-9+

Standard InChI Key:  HYWHJGQXMJQDLC-GESPGMLMSA-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: 542.81

Molecular Weight (Monoisotopic): 542.0113

AlogP: 6.58

#Rotatable Bonds: 6

Polar Surface Area: 67.76

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.35

CX Basic pKa: 0.94

CX LogP: 6.28

CX LogD: 5.54

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.26

References

1. Ali A, Altamore TM, Bliese M, Fisara P, Liepa AJ, Meyer AG, Nguyen O, Sargent RM, Sawutz DG, Winkler DA, Winzenberg KN, Ziebell A..  (2008)  Parasiticidal 2-alkoxy- and 2-aryloxyiminoalkyl trifluoromethanesulfonanilides.,  18  (1): [PMID:18006308] [10.1016/j.bmcl.2007.10.090]

Source

Source(1):

• Scientific Literature