2,6-Dibenzyl-4-(5-nitro-furan-2-ylm ethylene)-1,1-dioxo-1lambda*6*-[1,2,6]thiadiazinane-3,5-dione

ID: ALA1630897

Chembl Id: CHEMBL1630897

PubChem CID: 10766661

Max Phase: Preclinical

Molecular Formula: C22H17N3O7S

Molecular Weight: 467.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H17N3O7S/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/h1-13H,14-15H2

Standard InChI Key:  IAFAANQPDPWPHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1630897

   2,6-Dibenzyl-4-(5-nitro-furan-2-ylm ethylene)-1,1-dioxo-1lambda*6*-[1,2,6]thiadiazinane-3,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.46

Molecular Weight (Monoisotopic): 467.0787

AlogP: 2.89

#Rotatable Bonds: 6

Polar Surface Area: 131.04

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -0.95

References

1. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A..  (2010)  Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity.,  45  (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034]

Source

Source(1):

• Scientific Literature