ID: ALA1619061

Max Phase: Preclinical

Molecular Formula: C17H16N4O2S2

Molecular Weight: 372.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1

Standard InChI:  InChI=1S/C17H16N4O2S2/c1-9-15(25-17(18-9)19-11(3)23)14-8-24-16(21-14)20-13-6-4-5-12(7-13)10(2)22/h4-8H,1-3H3,(H,20,21)(H,18,19,23)

Standard InChI Key:  LNOKMOJQALWPTA-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: 372.48

Molecular Weight (Monoisotopic): 372.0715

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 83.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.98

CX Basic pKa: 1.72

CX LogP: 3.06

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -2.00

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]

2. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(1):

• Scientific Literature