ID: ALA5179689

Max Phase: Preclinical

Molecular Formula: C15H13FO2

Molecular Weight: 244.26

Representations

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

Standard InChI:  InChI=1S/C15H13FO2/c1-11(17)12-6-8-13(9-7-12)14-4-2-3-5-15(14)18-10-16/h2-9H,10H2,1H3

Standard InChI Key:  YUAXFTQQILKCEG-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: 244.26

Molecular Weight (Monoisotopic): 244.0900

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.49

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