4-(7-amino-3-methylhepta-1,3,5-trienyl)-3,5,5-trimethylcyclohex-3-enol

ID: ALA4528215

PubChem CID: 121374019

Max Phase: Preclinical

Molecular Formula: C17H27NO

Molecular Weight: 261.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(/C=C/C(C)=C/C=C/CN)C(C)(C)CC(O)C1

Standard InChI:  InChI=1S/C17H27NO/c1-13(7-5-6-10-18)8-9-16-14(2)11-15(19)12-17(16,3)4/h5-9,15,19H,10-12,18H2,1-4H3/b6-5+,9-8+,13-7+

Standard InChI Key:  HOLIWLQPOWDPPG-AGOCETDLSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8230   -5.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -5.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161   -6.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -6.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -6.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   -6.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -6.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -6.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -7.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -7.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -7.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -7.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243   -6.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9315   -6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397   -6.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -7.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  7  1  0
  4  8  1  0
  6  5  2  0
  8  9  2  0
  5 10  1  0
  9  6  1  0
 10  2  1  0
 10 14  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528215

   ---

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: 261.41

Molecular Weight (Monoisotopic): 261.2093

AlogP: 3.50

#Rotatable Bonds: 4

Polar Surface Area: 46.25

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.64

CX LogP: 2.43

CX LogD: 0.25

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: 2.66

References

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

Source

Source(1):

• Patent Bioactivity Data