7-carboxy-2-(hydroxyimino)heptan-1-aminium chloride

ID: ALA2286776

PubChem CID: 76331003

Max Phase: Preclinical

Molecular Formula: C8H17ClN2O3

Molecular Weight: 188.23

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H16N2O3.ClH/c9-6-7(10-13)4-2-1-3-5-8(11)12;/h13H,1-6,9H2,(H,11,12);1H/b10-7+;

Standard InChI Key:  YIHCSLNFKMFQRF-HCUGZAAXSA-N

Molfile:  

     RDKit          2D

 14 12  0  0  0  0  0  0  0  0999 V2000
    9.6937  -14.5554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1770  -13.9595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621  -13.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967  -12.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5919  -13.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3242  -12.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0193  -13.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7517  -12.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4468  -13.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791  -12.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8743  -13.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2164  -12.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339  -11.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6663  -11.5607    0.0000 O   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
 13 14  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: 188.23

Molecular Weight (Monoisotopic): 188.1161

AlogP: 0.81

#Rotatable Bonds: 7

Polar Surface Area: 95.91

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.32

CX Basic pKa: 8.56

CX LogP: -1.92

CX LogD: -1.94

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.24

Np Likeness Score: 0.52

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