ID: ALA5196212

Max Phase: Preclinical

Molecular Formula: C22H22F4N4O3S

Molecular Weight: 498.50

Representations

Canonical SMILES:  O=S(=O)(NCC1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1)c1ccccc1F

Standard InChI:  InChI=1S/C22H22F4N4O3S/c23-18-3-1-2-4-19(18)34(31,32)27-13-15-9-11-30(12-10-15)14-20-28-21(29-33-20)16-5-7-17(8-6-16)22(24,25)26/h1-8,15,27H,9-14H2

Standard InChI Key:  KTCLYBQUMQMXIK-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: 498.50

Molecular Weight (Monoisotopic): 498.1349

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa: 6.58

CX LogP: 4.43

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -2.35

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