Dithianon

ID: ALA2228641

Cas Number: 3347-22-6

PubChem CID: 18771

Product Number: D114579, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H4N2O2S2

Molecular Weight: 296.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N

Standard InChI:  InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

Standard InChI Key:  PYZSVQVRHDXQSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   20.8400  -12.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8400  -11.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1256  -12.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1282  -11.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4153  -11.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7035  -11.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7049  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4143  -12.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5545  -11.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5529  -12.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2662  -12.7905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9817  -12.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9794  -11.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2653  -11.1416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8386  -10.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8412  -13.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6903  -11.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4017  -10.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6972  -12.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4103  -13.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
  3  1  1  0
  1 10  1  0
  9  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
  2 15  2  0
  1 16  2  0
 17 18  3  0
 13 17  1  0
 19 20  3  0
 12 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228641

   Dithianon

Molecule Features

Natural Product: Yes

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: 296.33

Molecular Weight (Monoisotopic): 295.9714

AlogP: 2.15

#Rotatable Bonds: ┄

Polar Surface Area: 81.72

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: -0.54

References

1. Dang QL, Kim WK, Nguyen CM, Choi YH, Choi GJ, Jang KS, Park MS, Lim CH, Luu NH, Kim JC..  (2011)  Nematicidal and antifungal activities of annonaceous acetogenins from Annona squamosa against various plant pathogens.,  59  (20): [PMID:21910504] [10.1021/jf203017f]

2. Amponsah NT, Jones E, Ridgway HJ, Jaspers MV..  (2012)  Evaluation of fungicides for the management of Botryosphaeria dieback diseases of grapevines.,  68  (5): [PMID:22290833] [10.1002/ps.2309]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays