2,6-dibenzyl-1-hydroxy-4-[(5-nitro-2-furyl)methylene]-1-oxo-1$l^6,2,6-thiadiazinane-3,5-dione

ID: ALA5198783

Chembl Id: CHEMBL5198783

Max Phase: Preclinical

Molecular Formula: C22H19N3O7S

Molecular Weight: 469.48

Names and Identifiers

Canonical SMILES:  O=C1C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(Cc2ccccc2)[SH](=O)(O)N1Cc1ccccc1

Standard InChI:  InChI=1S/C22H19N3O7S/c26-21-19(13-18-11-12-20(32-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)33(30,31)23(21)14-16-7-3-1-4-8-16/h1-13,33H,14-15H2,(H,30,31)

Standard InChI Key:  XMRUGIFDPFFCIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198783

   ---

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: 469.48

Molecular Weight (Monoisotopic): 469.0944

AlogP: 2.96

#Rotatable Bonds: 6

Polar Surface Area: 134.20

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.00

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: -0.75

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