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

ID: ALA2286783

PubChem CID: 21586237

Max Phase: Preclinical

Molecular Formula: C11H20N2O3

Molecular Weight: 228.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1NC(=O)NC1CCCCCC(=O)O

Standard InChI:  InChI=1S/C11H20N2O3/c1-2-8-9(13-11(16)12-8)6-4-3-5-7-10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)

Standard InChI Key:  LUPUMOFEQFTIRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.2174  -20.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126  -21.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449  -21.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400  -21.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723  -21.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674  -21.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998  -21.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1948  -21.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369  -20.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660  -20.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676  -19.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233  -20.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472  -21.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664  -19.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396  -22.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443  -22.2882    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
M  END

Alternative Forms

1. Parent:

   

   ALA2286783

   6-(5-Ethyl-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: 228.29

Molecular Weight (Monoisotopic): 228.1474

AlogP: 1.48

#Rotatable Bonds: 7

Polar Surface Area: 78.43

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.47

CX Basic pKa: ┄

CX LogP: 1.25

CX LogD: -1.58

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: 0.83

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