ID: ALA5187937

Max Phase: Preclinical

Molecular Formula: C14H14FNO3S

Molecular Weight: 295.34

Representations

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

Standard InChI:  InChI=1S/C14H14FNO3S/c1-16-20(17,18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-15/h2-9,16H,10H2,1H3

Standard InChI Key:  WQCNVPVPOZIAEQ-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: 295.34

Molecular Weight (Monoisotopic): 295.0678

AlogP: 2.57

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa:

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -1.15

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