1,3-Dideoxy-1,3-di-S-(N,N-diethyldithiocarbamoyl)-2-oxoglycerol

ID: ALA2270090

PubChem CID: 15484498

Max Phase: Preclinical

Molecular Formula: C13H24N2OS4

Molecular Weight: 352.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=S)SCC(=O)CSC(=S)N(CC)CC

Standard InChI:  InChI=1S/C13H24N2OS4/c1-5-14(6-2)12(17)19-9-11(16)10-20-13(18)15(7-3)8-4/h5-10H2,1-4H3

Standard InChI Key:  WXQZEMCYTUBBNH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 19  0  0  0  0  0  0  0  0999 V2000
   11.9483  -24.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6602  -24.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3720  -24.7551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6602  -23.5252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2406  -24.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9483  -25.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2406  -23.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6602  -25.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0838  -24.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7957  -24.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5075  -24.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7957  -25.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5075  -25.9892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5060  -26.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2130  -27.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7975  -27.2136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2115  -28.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214  -26.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5030  -28.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9229  -25.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270090

   [3-(diethylcarbamothioylsulfanyl)-2-oxopropyl] N,N-diethylcarbamodithioate

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: 352.62

Molecular Weight (Monoisotopic): 352.0771

AlogP: 3.28

#Rotatable Bonds: 8

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.71

References

1. Rafin C, Veignie E, Sancholle M, Postel D, Len C, Villa P, Ronco G..  (2000)  Synthesis and antifungal activity of novel bisdithiocarbamate derivatives of carbohydrates against Fusarium oxysporum f. sp. lini.,  48  (11): [PMID:11087473] [10.1021/jf0003698]

Source

Source(1):

• Scientific Literature