9-methoxy-1-(methylthio)-3,9-dioxononan-2-aminium chloride

ID: ALA2286793

PubChem CID: 76309184

Max Phase: Preclinical

Molecular Formula: C11H22ClNO3S

Molecular Weight: 247.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H21NO3S.ClH/c1-15-11(14)7-5-3-4-6-10(13)9(12)8-16-2;/h9H,3-8,12H2,1-2H3;1H

Standard InChI Key:  KFCUPBJBXVAZNE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 15  0  0  0  0  0  0  0  0999 V2000
   12.2277   -7.3366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6201   -6.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5770   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2985   -5.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   -5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4372   -6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1561   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8661   -6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5850   -5.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2949   -6.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5940   -4.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074   -4.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565   -5.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482   -5.9878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4277   -5.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0138   -5.6337    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
 15 16  1  0
 11 17  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: 247.36

Molecular Weight (Monoisotopic): 247.1242

AlogP: 1.37

#Rotatable Bonds: 9

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.75

CX LogP: 1.49

CX LogD: 0.98

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.49

Np Likeness Score: 0.43

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