ID: ALA4104291

Max Phase: Preclinical

Molecular Formula: C22H15ClFNO3S

Molecular Weight: 427.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C22H15ClFNO3S/c1-28-17-7-9-18(10-8-17)29(26,27)21-13-25-20-12-16(24)6-11-19(20)22(21)14-2-4-15(23)5-3-14/h2-13H,1H3

Standard InChI Key:  NBRYVCNRZTYYSL-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: 427.88

Molecular Weight (Monoisotopic): 427.0445

AlogP: 5.54

#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: 0.34

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.33

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