ID: ALA4103274

Max Phase: Preclinical

Molecular Formula: C22H15F2NO3S

Molecular Weight: 411.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2c(S(=O)(=O)c3cccc(F)c3)cnc3c(F)cccc23)c1

Standard InChI:  InChI=1S/C22H15F2NO3S/c1-28-16-7-2-5-14(11-16)21-18-9-4-10-19(24)22(18)25-13-20(21)29(26,27)17-8-3-6-15(23)12-17/h2-13H,1H3

Standard InChI Key:  IGPWGRIUZFYSLI-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: 411.43

Molecular Weight (Monoisotopic): 411.0741

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.36

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