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4-thienoyl-3-cyanofuroxan

ID: ALA576265

PubChem CID: 45484010

Max Phase: Preclinical

Molecular Formula: C8H3N3O3S

Molecular Weight: 221.20

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1c(C(=O)c2cccs2)no[n+]1[O-]

Standard InChI:  InChI=1S/C8H3N3O3S/c9-4-5-7(10-14-11(5)13)8(12)6-2-1-3-15-6/h1-3H

Standard InChI Key:  VABMHJHGQFYWBF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   16.3500  -23.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1750  -23.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4318  -24.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7625  -24.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974  -24.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1417  -24.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292  -22.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3382  -21.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1042  -22.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6162  -21.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8329  -22.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8368  -23.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227  -23.2819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5792  -22.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9875  -21.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  7  8  2  0
  3  4  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  5  1  2  0
  1  2  1  0
  3  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  2 14  1  0
  1  7  1  0
 14 15  3  0
M  CHG  2   3   1   6  -1
M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLH Tchem DNA polymerase eta (21678 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BLM Tchem Bloom syndrome protein (4248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Schistosoma mansoni (6170 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 221.20Molecular Weight (Monoisotopic): 220.9895AlogP: 0.47#Rotatable Bonds: 2
Polar Surface Area: 93.83Molecular Species: HBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -0.22CX LogD: -0.22
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.54Np Likeness Score: -1.74

References

1. Rai G, Sayed AA, Lea WA, Luecke HF, Chakrapani H, Prast-Nielsen S, Jadhav A, Leister W, Shen M, Inglese J, Austin CP, Keefer L, Arnér ES, Simeonov A, Maloney DJ, Williams DL, Thomas CJ..  (2009)  Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis.,  52  (20): [PMID:19761212] [10.1021/jm901021k]
2. PubChem BioAssay data set,