ID: ALA5178743

Max Phase: Preclinical

Molecular Formula: C14H13FO3S

Molecular Weight: 280.32

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2ccccc2OCF)cc1

Standard InChI:  InChI=1S/C14H13FO3S/c1-19(16,17)12-8-6-11(7-9-12)13-4-2-3-5-14(13)18-10-15/h2-9H,10H2,1H3

Standard InChI Key:  PIRAIWFLRPDSQA-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: 280.32

Molecular Weight (Monoisotopic): 280.0569

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.94

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