methyl 6-(5-(methylthiomethyl)-2-thioxoimidazolidin-4-yl)hexanoate

ID: ALA2286787

PubChem CID: 11471829

Max Phase: Preclinical

Molecular Formula: C12H22N2O2S2

Molecular Weight: 290.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCCCCC1NC(=S)NC1CSC

Standard InChI:  InChI=1S/C12H22N2O2S2/c1-16-11(15)7-5-3-4-6-9-10(8-18-2)14-12(17)13-9/h9-10H,3-8H2,1-2H3,(H2,13,14,17)

Standard InChI Key:  BKPXTIAFSUPAOR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.3009  -25.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960  -26.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284  -25.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235  -26.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558  -25.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510  -26.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833  -25.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785  -26.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206  -25.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494  -24.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510  -24.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067  -25.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305  -26.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498  -23.9498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230  -26.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278  -27.0682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109  -26.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400  -26.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
 11 14  2  0
 13 15  1  0
 15 16  1  0
  8 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286787

   Methyl 6-[5-(methylsulfanylmethyl)-2-sulfanylideneimidazolidin-4-yl]hexanoate

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: 290.45

Molecular Weight (Monoisotopic): 290.1123

AlogP: 1.69

#Rotatable Bonds: 8

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.40

Np Likeness Score: 0.13

References

1. Nudelman A, Marcovici-Mizrahi D, Nudelman A, Flint D, Wittenbach V.  (2004)  Inhibitors of biotin biosynthesis as potential herbicides,  60  (8): [10.1016/j.tet.2003.12.047]

Source

Source(1):

• Scientific Literature