2-O-Acetyl-1,3-dideoxy-1,3-di-S-(N,N-diethyldithiocarbamoyl)glycerol

ID: ALA2270087

PubChem CID: 10763316

Max Phase: Preclinical

Molecular Formula: C15H28N2O2S4

Molecular Weight: 396.67

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H28N2O2S4/c1-6-16(7-2)14(20)22-10-13(19-12(5)18)11-23-15(21)17(8-3)9-4/h13H,6-11H2,1-5H3

Standard InChI Key:  WFYHEAPRFJNASN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
   11.4572  -17.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690  -17.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8809  -17.9576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690  -16.7277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495  -17.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572  -18.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495  -16.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690  -19.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5927  -17.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3045  -17.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0164  -17.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3045  -18.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0164  -19.1916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184  -16.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7272  -16.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3117  -16.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0149  -20.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7218  -20.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064  -20.4161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7203  -21.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -20.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0119  -21.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4318  -19.1942    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  1  0
 10 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270087

   1,3-Bis(diethylcarbamothioylsulfanyl)propan-2-yl acetate

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: 396.67

Molecular Weight (Monoisotopic): 396.1034

AlogP: 3.64

#Rotatable Bonds: 9

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.43

Np Likeness Score: -0.12

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