ID: ALA5201584

Max Phase: Preclinical

Molecular Formula: C13H12FNO3S

Molecular Weight: 281.31

Representations

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

Standard InChI:  InChI=1S/C13H12FNO3S/c14-9-18-13-4-2-1-3-12(13)10-5-7-11(8-6-10)19(15,16)17/h1-8H,9H2,(H2,15,16,17)

Standard InChI Key:  WNZMYICAIWYVGX-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: 281.31

Molecular Weight (Monoisotopic): 281.0522

AlogP: 2.31

#Rotatable Bonds: 4

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.17

CX Basic pKa:

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -0.99

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