9-cyclohexenyl-3,7-dimethylnona-2,4,6,8-tetraen-1-amine

ID: ALA4549739

PubChem CID: 121373943

Max Phase: Preclinical

Molecular Formula: C17H25N

Molecular Weight: 243.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(/C=C/C1=CCCCC1)=C\C=C\C(C)=C\CN

Standard InChI:  InChI=1S/C17H25N/c1-15(7-6-8-16(2)13-14-18)11-12-17-9-4-3-5-10-17/h6-9,11-13H,3-5,10,14,18H2,1-2H3/b8-6+,12-11+,15-7+,16-13+

Standard InChI Key:  ZEEKMKPUEYHPGC-ZOKDAMQKSA-N

Molfile:  

 
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.1207   -6.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -6.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890   -6.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7832   -6.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -6.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1947   -6.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6618   -6.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775   -6.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421   -6.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -6.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478   -6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -8.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -6.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0785   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  6  1  0
  4  1  2  0
  5  1  1  0
  6 10  2  0
  7  2  2  0
  8  3  1  0
  9 13  1  0
 10 12  1  0
 11  7  1  0
 12  9  2  0
 13 11  2  0
 14  4  1  0
 15  5  1  0
 16 15  1  0
 16 14  1  0
 11 17  1  0
 10 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4549739

   ---

Molecule Features

Natural Product: No

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: 243.39

Molecular Weight (Monoisotopic): 243.1987

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.64

CX LogP: 3.76

CX LogD: 1.58

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 1.57

References

1.  (2017)  Compounds and methods of treating ocular disorders, 

Source

Source(1):

• Patent Bioactivity Data