1-(benzimidazole-2-ylmethyl)-1,4,7-triazacyclononane

ID: ALA182364

Cas Number: 757955-57-0

PubChem CID: 11253951

Max Phase: Preclinical

Molecular Formula: C14H21N5

Molecular Weight: 259.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2[nH]c(CN3CCNCCNCC3)nc2c1

Standard InChI:  InChI=1S/C14H21N5/c1-2-4-13-12(3-1)17-14(18-13)11-19-9-7-15-5-6-16-8-10-19/h1-4,15-16H,5-11H2,(H,17,18)

Standard InChI Key:  JPSIAWFSEUYISV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.0000   -0.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  7  1  0
  7  2  1  0
  8 12  1  0
  9 13  1  0
 10  6  1  0
 11  6  1  0
 12 10  1  0
 13 11  1  0
 14  8  1  0
 15  9  1  0
 16  4  2  0
 17  5  2  0
 18 19  2  0
 19 16  1  0
  3  5  1  0
 18 17  1  0
 15 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA182364

   1H-Benzimidazole, 2-[(octahydro-1H-1,4,7-triazonin-1-yl)methyl]-

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: 259.36

Molecular Weight (Monoisotopic): 259.1797

AlogP: 0.56

#Rotatable Bonds: 2

Polar Surface Area: 55.98

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.49

CX Basic pKa: 9.87

CX LogP: 0.23

CX LogD: -2.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.52

References

1. Ji HF, Zhang HY..  (2005)  A new strategy to combat Alzheimer's disease. Combining radical-scavenging potential with metal-protein-attenuating ability in one molecule.,  15  (1): [PMID:15582403] [10.1016/j.bmcl.2004.10.047]

Source

Source(1):

• Scientific Literature