9-carboxy-2-methyl-4-oxononan-3-aminium chloride

ID: ALA2286790

PubChem CID: 76312899

Max Phase: Preclinical

Molecular Formula: C11H22ClNO3

Molecular Weight: 215.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H21NO3.ClH/c1-8(2)11(12)9(13)6-4-3-5-7-10(14)15;/h8,11H,3-7,12H2,1-2H3,(H,14,15);1H

Standard InChI Key:  POHQJKCJYCTEHD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 14  0  0  0  0  0  0  0  0999 V2000
   20.2714   -3.8893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.2491   -3.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2548   -2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9984   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6821   -2.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1076   -2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8492   -2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5330   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2746   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9585   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3325   -1.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0562   -1.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5593   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8273   -2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5961   -1.1400    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
 14 16  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: 215.29

Molecular Weight (Monoisotopic): 215.1521

AlogP: 1.57

#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: 4.09

CX Basic pKa: 8.20

CX LogP: -0.47

CX LogD: -0.52

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: 0.58

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