CADAVERINE TARTRATE

ID: ALA3351096

PubChem CID: 87644353

Max Phase: Preclinical

Molecular Formula: C9H20N2O6

Molecular Weight: 102.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCN.O=C(O)C(O)C(O)C(=O)O

Standard InChI:  InChI=1S/C5H14N2.C4H6O6/c6-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h1-7H2;1-2,5-6H,(H,7,8)(H,9,10)

Standard InChI Key:  XQQOJBCYIVPQPR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 15  0  0  0  0  0  0  0  0999 V2000
   -1.2681    4.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    4.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  9  8  1  0
 10  8  1  0
 11  9  1  0
 12 10  1  0
 13 10  2  0
 14 11  2  0
 15  8  1  0
 16  9  1  0
 17 11  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: 102.18

Molecular Weight (Monoisotopic): 102.1157

AlogP: 0.07

#Rotatable Bonds: 4

Polar Surface Area: 52.04

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.51

CX LogP: -0.40

CX LogD: -5.61

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.49

Np Likeness Score: 0.64

References

1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

Source

Source(1):

• Scientific Literature