4-(5-Nitro-furan-2-ylmethylene)-1,1-dioxo-1,4-dihydro-1lambda*6*-[1,2, 6]thiadiazine-3,5-diamine

ID: ALA1630893

Chembl Id: CHEMBL1630893

PubChem CID: 373938

Max Phase: Preclinical

Molecular Formula: C8H7N5O5S

Molecular Weight: 285.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=NS(=O)(=O)N=C(N)C1=Cc1ccc([N+](=O)[O-])o1

Standard InChI:  InChI=1S/C8H7N5O5S/c9-7-5(8(10)12-19(16,17)11-7)3-4-1-2-6(18-4)13(14)15/h1-3H,(H2,9,11)(H2,10,12)

Standard InChI Key:  XEORIUZUCHZWMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1630893

   4-[(5-Nitro-2-furyl)methylene]-1,1-dioxo-1,2,6-thiadiazine-3,5-diamine

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: 285.24

Molecular Weight (Monoisotopic): 285.0168

AlogP: -0.46

#Rotatable Bonds: 2

Polar Surface Area: 167.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.52

CX LogD: -1.52

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: -1.30

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays