ID: ALA4093041

Max Phase: Preclinical

Molecular Formula: C17H13F3N4O2S2

Molecular Weight: 426.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)C(F)(F)F)nc3C)cs2)c1

Standard InChI:  InChI=1S/C17H13F3N4O2S2/c1-8-13(28-16(21-8)24-14(26)17(18,19)20)12-7-27-15(23-12)22-11-5-3-4-10(6-11)9(2)25/h3-7H,1-2H3,(H,22,23)(H,21,24,26)

Standard InChI Key:  WCLSWXSREKTLTD-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: 426.45

Molecular Weight (Monoisotopic): 426.0432

AlogP: 5.02

#Rotatable Bonds: 5

Polar Surface Area: 83.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.92

CX Basic pKa: 1.72

CX LogP: 4.19

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.92

References

1. Tassini S, Sun L, Lanko K, Crespan E, Langron E, Falchi F, Kissova M, Armijos-Rivera JI, Delang L, Mirabelli C, Neyts J, Pieroni M, Cavalli A, Costantino G, Maga G, Vergani P, Leyssen P, Radi M..  (2017)  Discovery of Multitarget Agents Active as Broad-Spectrum Antivirals and Correctors of Cystic Fibrosis Transmembrane Conductance Regulator for Associated Pulmonary Diseases.,  60  (4): [PMID:28122178] [10.1021/acs.jmedchem.6b01521]

Source

Source(1):

• Scientific Literature