N1-(1-phenylcyclohexyl)hexane-1,6-diamine dihydrochloride

ID: ALA5202551

PubChem CID: 168294059

Max Phase: Preclinical

Molecular Formula: C18H32Cl2N2

Molecular Weight: 274.45

Names and Identifiers

Canonical SMILES:  Cl.Cl.NCCCCCCNC1(c2ccccc2)CCCCC1

Standard InChI:  InChI=1S/C18H30N2.2ClH/c19-15-9-1-2-10-16-20-18(13-7-4-8-14-18)17-11-5-3-6-12-17;;/h3,5-6,11-12,20H,1-2,4,7-10,13-16,19H2;2*1H

Standard InChI Key:  UBXBVLMPVGSILC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.2500   -0.6250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -0.3125    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
  2  7  1  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 274.45

Molecular Weight (Monoisotopic): 274.2409

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 38.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.46

CX LogP: 3.92

CX LogD: -1.27

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -0.15

References

1. Kumar N, Kumar V, Anand P, Kumar V, Ranjan Dwivedi A, Kumar V..  (2022)  Advancements in the development of multi-target directed ligands for the treatment of Alzheimer's disease.,  61  [PMID:35398739] [10.1016/j.bmc.2022.116742]

Source

Source(1):

• Scientific Literature