1,5,9-triazacyclododecane

ID: ALA5093691

Cas Number: 294-80-4

PubChem CID: 470778

Product Number: T162091, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H21N3

Molecular Weight: 171.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C1CNCCCNCCCNC1

Standard InChI:  InChI=1S/C9H21N3/c1-4-10-6-2-8-12-9-3-7-11-5-1/h10-12H,1-9H2

Standard InChI Key:  VQFZKDXSJZVGDA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   41.7526   -4.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7526   -5.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4669   -5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4669   -4.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9068   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1943   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4713   -3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1776   -5.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8870   -5.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6024   -5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6042   -4.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8903   -4.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  8  1  0
  4  7  1  0
 12  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5093691

   1,5,9-Triazacyclododecane

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 171.29

Molecular Weight (Monoisotopic): 171.1735

AlogP: -0.06

#Rotatable Bonds: ┄

Polar Surface Area: 36.09

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.50

CX LogP: -0.91

CX LogD: -4.87

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.48

Np Likeness Score: 0.18

References

1. Dobrovolskaite A, Gardner RA, Delcros JG, Phanstiel O..  (2022)  Development of Polyamine Lassos as Polyamine Transport Inhibitors.,  13  (2.0): [PMID:35178189] [10.1021/acsmedchemlett.1c00557]

Source

Source(1):

• Scientific Literature