ID: ALA5187471

Max Phase: Preclinical

Molecular Formula: C15H16FNO2S

Molecular Weight: 293.36

Representations

Canonical SMILES:  CCS(=N)(=O)c1ccc(-c2ccccc2OCF)cc1

Standard InChI:  InChI=1S/C15H16FNO2S/c1-2-20(17,18)13-9-7-12(8-10-13)14-5-3-4-6-15(14)19-11-16/h3-10,17H,2,11H2,1H3

Standard InChI Key:  ILSFMMZHDVQVAW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 293.36

Molecular Weight (Monoisotopic): 293.0886

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 50.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.27

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -0.63

References

1. García-Cárceles J, Vázquez-Villa H, Brea J, Ladron de Guevara-Miranda D, Cincilla G, Sánchez-Martínez M, Sánchez-Merino A, Algar S, Teresa de Los Frailes M, Roberts RS, Ballesteros JA, Rodríguez de Fonseca F, Benhamú B, Loza MI, López-Rodríguez ML..  (2022)  2-(Fluoromethoxy)-4'-(S-methanesulfonimidoyl)-1,1'-biphenyl (UCM-1306), an Orally Bioavailable Positive Allosteric Modulator of the Human Dopamine D₁ Receptor for Parkinson's Disease.,  65  (18.0): [PMID:36044544] [10.1021/acs.jmedchem.2c00949]

Source

Source(1):

• Scientific Literature