6-(5-Methylsulfanylmethyl-2-oxo-imidazolidin-4-yl)-hexanoic acid

ID: ALA2286785

PubChem CID: 11414300

Max Phase: Preclinical

Molecular Formula: C11H20N2O3S

Molecular Weight: 260.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC1NC(=O)NC1CCCCCC(=O)O

Standard InChI:  InChI=1S/C11H20N2O3S/c1-17-7-9-8(12-11(16)13-9)5-3-2-4-6-10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)

Standard InChI Key:  LLVALQUCSOSWHA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   22.0593  -20.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7544  -21.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4867  -20.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1819  -21.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9143  -20.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6094  -21.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3418  -20.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368  -21.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3790  -20.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0078  -19.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2094  -19.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7651  -20.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2889  -20.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9082  -18.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0814  -21.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2860  -21.9725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0785  -22.7710    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
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286785

   6-[5-(Methylsulfanylmethyl)-2-oxoimidazolidin-4-yl]hexanoic acid

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: 260.36

Molecular Weight (Monoisotopic): 260.1195

AlogP: 1.43

#Rotatable Bonds: 8

Polar Surface Area: 78.43

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.48

CX Basic pKa: ┄

CX LogP: 1.16

CX LogD: -1.66

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: 0.51

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