(3-Methyl-1,1-dioxothian-4-yl)-(5-nitrofuran-2-yl)diazene

ID: ALA3392934

PubChem CID: 71312029

Max Phase: Preclinical

Molecular Formula: C10H13N3O5S

Molecular Weight: 287.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CS(=O)(=O)CCC1/N=N/c1ccc([N+](=O)[O-])o1

Standard InChI:  InChI=1S/C10H13N3O5S/c1-7-6-19(16,17)5-4-8(7)11-12-9-2-3-10(18-9)13(14)15/h2-3,7-8H,4-6H2,1H3/b12-11+

Standard InChI Key:  FQPFGLOLUUUBIH-VAWYXSNFSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.0312   -5.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   -6.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982   -7.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982   -7.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    0.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 16  1  0
 14 17  2  0
 14 18  2  0
 12 19  1  0
M  CHG  2   6   1   7  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3392934

   (3-Methyl-1,1-dioxothian-4-yl)-(5-nitrofuran-2-yl)diazene

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: 287.30

Molecular Weight (Monoisotopic): 287.0576

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 115.14

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.87

CX LogD: 0.87

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: -1.06

References

1. Kaiser M, Mäser P, Tadoori LP, Ioset JR, Brun R.. Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning,  [10.6019/CHEMBL3392926]

Source

Source(1):

• Drugs for Neglected Diseases Initiative (DNDi)