9-carboxy-1-(methylthio)nonane-3,4-diaminium chloride

ID: ALA2286781

PubChem CID: 76316424

Max Phase: Preclinical

Molecular Formula: C11H26Cl2N2O2S

Molecular Weight: 248.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H24N2O2S.2ClH/c1-16-8-7-10(13)9(12)5-3-2-4-6-11(14)15;;/h9-10H,2-8,12-13H2,1H3,(H,14,15);2*1H

Standard InChI Key:  KSGSXMSNVNIZGC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 15  0  0  0  0  0  0  0  0999 V2000
   21.3616  -15.1152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.8604  -17.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8454  -16.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5800  -16.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2751  -17.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0075  -16.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7027  -17.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4350  -16.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1301  -17.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8625  -16.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5576  -17.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8996  -15.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6172  -15.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1391  -16.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4168  -16.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7105  -16.4846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9881  -16.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420  -18.2679    0.0000 Cl  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  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 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: 248.39

Molecular Weight (Monoisotopic): 248.1558

AlogP: 1.43

#Rotatable Bonds: 10

Polar Surface Area: 89.34

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.50

CX Basic pKa: 9.97

CX LogP: -1.27

CX LogD: -1.49

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.51

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