4-((1-((3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)methyl)piperidin-3-yl)methyl)morpholine

ID: ALA5208485

Cas Number: 878453-71-5

PubChem CID: 6486002

Max Phase: Preclinical

Molecular Formula: C20H25F3N4O2

Molecular Weight: 410.44

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(-c2noc(CN3CCCC(CN4CCOCC4)C3)n2)cc1

Standard InChI:  InChI=1S/C20H25F3N4O2/c21-20(22,23)17-5-3-16(4-6-17)19-24-18(29-25-19)14-27-7-1-2-15(13-27)12-26-8-10-28-11-9-26/h3-6,15H,1-2,7-14H2

Standard InChI Key:  VFQGZIAZHIRPPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.2629    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    0.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA5208485

   ---

2. Parent:

   

   ALA5208485

   4-[[1-[[3-[4-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine

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

Calculated Properties

Molecular Weight: 410.44

Molecular Weight (Monoisotopic): 410.1930

AlogP: 3.30

#Rotatable Bonds: 5

Polar Surface Area: 54.63

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.75

CX LogP: 3.34

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -2.22

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