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

ID: ALA2270089

PubChem CID: 10672392

Max Phase: Preclinical

Molecular Formula: C21H40N2O2S4

Molecular Weight: 480.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)OC(CSC(=S)N(CC)CC)CSC(=S)N(CC)CC

Standard InChI:  InChI=1S/C21H40N2O2S4/c1-6-11-12-13-14-15-19(24)25-18(16-28-20(26)22(7-2)8-3)17-29-21(27)23(9-4)10-5/h18H,6-17H2,1-5H3

Standard InChI Key:  WMHXPCXUWOWJBC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.7260  -28.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594  -25.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615  -23.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769  -23.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904  -23.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058  -23.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0192  -23.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347  -23.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2270089

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

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: 480.83

Molecular Weight (Monoisotopic): 480.1973

AlogP: 5.98

#Rotatable Bonds: 15

Polar Surface Area: 32.78

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.16

Np Likeness Score: -0.13

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