ID: ALA4104591

Max Phase: Preclinical

Molecular Formula: C21H11F4NO2S

Molecular Weight: 417.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1cc(F)cc(F)c1)c1cnc2c(F)cccc2c1-c1cccc(F)c1

Standard InChI:  InChI=1S/C21H11F4NO2S/c22-13-4-1-3-12(7-13)20-17-5-2-6-18(25)21(17)26-11-19(20)29(27,28)16-9-14(23)8-15(24)10-16/h1-11H

Standard InChI Key:  JBXUQBBBQMQZSN-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: 417.38

Molecular Weight (Monoisotopic): 417.0447

AlogP: 5.29

#Rotatable Bonds: 3

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.28

References

1. Galambos J, Bielik A, Krasavin M, Orgován Z, Domány G, Nógrádi K, Wágner G, Balogh GT, Béni Z, Kóti J, Szakács Z, Bobok A, Kolok S, Mikó-Bakk ML, Vastag M, Sághy K, Laszy J, Halász AS, Balázs O, Gál K, Greiner I, Szombathelyi Z, Keserű GM..  (2017)  Discovery and Preclinical Characterization of 3-((4-(4-Chlorophenyl)-7-fluoroquinoline-3-yl)sulfonyl)benzonitrile, a Novel Non-acetylenic Metabotropic Glutamate Receptor 5 (mGluR5) Negative Allosteric Modulator for Psychiatric Indications.,  60  (6): [PMID:28212015] [10.1021/acs.jmedchem.6b01858]

Source

Source(1):

• Scientific Literature