3-(7-amino-3-methylhepta-1,3,5-trienyl)-2,4,4-trimethylcyclohex-2-enol

ID: ALA4469945

PubChem CID: 121374020

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)CCC1O

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

Standard InChI Key:  CGUYJKHDUXIZTD-AGOCETDLSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.6992   -5.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922   -5.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -5.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -6.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716   -4.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -6.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -5.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -6.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -6.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -7.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -7.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -7.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -6.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077   -5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158   -6.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -8.2418    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
 13 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469945

   ---

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: 2.59

CX LogD: 0.40

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: 2.63

References

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

Source

Source(1):

• Patent Bioactivity Data