ID: ALA4103945

Max Phase: Preclinical

Molecular Formula: C23H18FNO4S

Molecular Weight: 423.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c(S(=O)(=O)c3ccc(OC)cc3)cnc3c(F)cccc23)cc1

Standard InChI:  InChI=1S/C23H18FNO4S/c1-28-16-8-6-15(7-9-16)22-19-4-3-5-20(24)23(19)25-14-21(22)30(26,27)18-12-10-17(29-2)11-13-18/h3-14H,1-2H3

Standard InChI Key:  RFSYNNZYOMTQAT-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: 423.47

Molecular Weight (Monoisotopic): 423.0941

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 65.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.04

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