ID: ALA5176269

Max Phase: Preclinical

Molecular Formula: C22H24ClF3N4O

Molecular Weight: 416.45

Representations

Canonical SMILES:  Cl.FC(F)(F)c1ccc(-c2noc(CN3CCCCC3CCc3ccccn3)n2)cc1

Standard InChI:  InChI=1S/C22H23F3N4O.ClH/c23-22(24,25)17-9-7-16(8-10-17)21-27-20(30-28-21)15-29-14-4-2-6-19(29)12-11-18-5-1-3-13-26-18;/h1,3,5,7-10,13,19H,2,4,6,11-12,14-15H2;1H

Standard InChI Key:  JUWXEQLYVPJNLG-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: 416.45

Molecular Weight (Monoisotopic): 416.1824

AlogP: 5.14

#Rotatable Bonds: 6

Polar Surface Area: 55.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.72

CX LogP: 5.10

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -2.02

References

1. Decara JM, Vázquez-Villa H, Brea J, Alonso M, Srivastava RK, Orio L, Alén F, Suárez J, Baixeras E, García-Cárceles J, Escobar-Peña A, Lutz B, Rodríguez R, Codesido E, Garcia-Ladona FJ, Bennett TA, Ballesteros JA, Cruces J, Loza MI, Benhamú B, Rodríguez de Fonseca F, López-Rodríguez ML..  (2022)  Discovery of V-0219: A Small-Molecule Positive Allosteric Modulator of the Glucagon-Like Peptide-1 Receptor toward Oral Treatment for "Diabesity".,  65  (7.0): [PMID:35349261] [10.1021/acs.jmedchem.1c01842]

Source

Source(1):

• Scientific Literature