ID: ALA5202958

Max Phase: Preclinical

Molecular Formula: C22H23F3N4O4S

Molecular Weight: 496.51

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)NC2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)cc1

Standard InChI:  InChI=1S/C22H23F3N4O4S/c1-32-18-6-8-19(9-7-18)34(30,31)28-17-10-12-29(13-11-17)14-20-26-21(27-33-20)15-2-4-16(5-3-15)22(23,24)25/h2-9,17,28H,10-14H2,1H3

Standard InChI Key:  IIFTZHBANVWWSY-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: 496.51

Molecular Weight (Monoisotopic): 496.1392

AlogP: 3.71

#Rotatable Bonds: 7

Polar Surface Area: 97.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.44

CX Basic pKa: 6.09

CX LogP: 3.66

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -2.13

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