4-(9-amino-3-(4-methoxyphenyl)-7-methylnona-1,3,5,7-tetraenyl)phenol

ID: ALA4555485

PubChem CID: 121373935

Max Phase: Preclinical

Molecular Formula: C23H25NO2

Molecular Weight: 347.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=C\C=C\C(C)=C\CN)/C=C/c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C23H25NO2/c1-18(16-17-24)4-3-5-20(21-10-14-23(26-2)15-11-21)9-6-19-7-12-22(25)13-8-19/h3-16,25H,17,24H2,1-2H3/b4-3+,9-6+,18-16+,20-5-

Standard InChI Key:  IWQUPGAHIQDIFH-XDBUWWOUSA-N

Molfile:  

 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.4686   -6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -7.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5426   -6.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -7.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8369   -7.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -7.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2484   -7.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155   -6.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1311   -6.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957   -6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4213   -7.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015   -7.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -8.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993   -5.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1322   -5.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -7.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -7.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0147   -4.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -4.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   -5.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107   -3.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0196   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -8.3042    0.0000 O   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
 18  1  2  0
 17 14  2  0
 11 15  1  0
 10 16  1  0
 17 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 17 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555485

   ---

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: 347.46

Molecular Weight (Monoisotopic): 347.1885

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 55.48

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.26

CX Basic pKa: 9.87

CX LogP: 3.88

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: 0.82

References

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

Source

Source(1):

• Patent Bioactivity Data