9-carboxy-4-oxononan-3-aminium chloride

ID: ALA2286789

PubChem CID: 76327339

Max Phase: Preclinical

Molecular Formula: C10H20ClNO3

Molecular Weight: 201.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(N)C(=O)CCCCCC(=O)O.Cl

Standard InChI:  InChI=1S/C10H19NO3.ClH/c1-2-8(11)9(12)6-4-3-5-7-10(13)14;/h8H,2-7,11H2,1H3,(H,13,14);1H

Standard InChI Key:  MIVITMXZIQWOPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 13  0  0  0  0  0  0  0  0999 V2000
    8.8688   -2.8286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2535   -3.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2014   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9185   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6330   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3474   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0619   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7764   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4908   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054   -1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9185   -1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765   -1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7729   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  2  0
  3 14  1  0
 14 15  1  0
M  END

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: 201.27

Molecular Weight (Monoisotopic): 201.1365

AlogP: 1.33

#Rotatable Bonds: 8

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.25

CX Basic pKa: 8.14

CX LogP: -0.83

CX LogD: -0.89

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.58

Np Likeness Score: 0.80

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