7-tert-butyl-3-methyl-9-phenylnona-2,4,6,8-tetraen-1-amine

ID: ALA4464193

PubChem CID: 121373921

Max Phase: Preclinical

Molecular Formula: C20H27N

Molecular Weight: 281.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(/C=C/C=C(/C=C/c1ccccc1)C(C)(C)C)=C\CN

Standard InChI:  InChI=1S/C20H27N/c1-17(15-16-21)9-8-12-19(20(2,3)4)14-13-18-10-6-5-7-11-18/h5-15H,16,21H2,1-4H3/b9-8+,14-13+,17-15+,19-12-

Standard InChI Key:  OSCSJXHMRWETEY-UEEQSSBOSA-N

Molfile:  

 
     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.4149   -6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
    8.9551   -5.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379   -4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  6  1  0
  5  2  2  0
  1  2  1  0
  6 10  2  0
  7  3  2  0
  8  4  1  0
  9 13  1  0
 10 12  1  0
 11  7  1  0
 12  9  2  0
 13 11  2  0
 14  5  1  0
 15  1  2  0
 16 15  1  0
 16 14  2  0
 11 17  1  0
 10 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4464193

   ---

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: 281.44

Molecular Weight (Monoisotopic): 281.2143

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.64

CX LogP: 4.81

CX LogD: 2.63

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: 0.77

References

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

Source

Source(1):

• Patent Bioactivity Data