ID: ALA5189694

Max Phase: Preclinical

Molecular Formula: C22H15F7N6O2

Molecular Weight: 528.39

Representations

Canonical SMILES:  OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cn2)cn1

Standard InChI:  InChI=1S/C22H15F7N6O2/c23-14-2-4-16(17(24)7-14)20(36,10-35-12-32-33-34-35)22(28,29)19-6-1-13(8-31-19)18-5-3-15(9-30-18)37-11-21(25,26)27/h1-9,12,36H,10-11H2

Standard InChI Key:  ZRYGTVHMKZFXOZ-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: 528.39

Molecular Weight (Monoisotopic): 528.1145

AlogP: 4.03

#Rotatable Bonds: 8

Polar Surface Area: 98.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.64

CX Basic pKa: 3.49

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.71

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature