2-(hydroxyimino)-8-methoxy-8-oxooctan-1-aminium chloride

ID: ALA2286775

PubChem CID: 76320105

Max Phase: Preclinical

Molecular Formula: C9H19ClN2O3

Molecular Weight: 202.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCCCC/C(CN)=N\O.Cl

Standard InChI:  InChI=1S/C9H18N2O3.ClH/c1-14-9(12)6-4-2-3-5-8(7-10)11-13;/h13H,2-7,10H2,1H3;1H/b11-8+;

Standard InChI Key:  XHQHQDWNWDYTOZ-YGCVIUNWSA-N

Molfile:  

     RDKit          2D

 15 13  0  0  0  0  0  0  0  0999 V2000
    0.7071  -14.4375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9688  -13.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538  -13.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884  -12.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836  -13.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159  -12.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111  -13.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434  -12.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385  -13.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709  -12.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660  -13.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080  -12.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256  -11.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983  -12.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580  -11.4981    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
 11 14  1  0
 13 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: 202.25

Molecular Weight (Monoisotopic): 202.1317

AlogP: 0.90

#Rotatable Bonds: 7

Polar Surface Area: 84.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.44

CX Basic pKa: 9.92

CX LogP: 0.02

CX LogD: -0.90

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.21

Np Likeness Score: 0.40

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