4-(9-amino-3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethylcyclohex-3-enol

ID: ALA4472779

PubChem CID: 121373939

Max Phase: Preclinical

Molecular Formula: C20H31NO

Molecular Weight: 301.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H31NO/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,22H,12-14,21H2,1-5H3/b8-6+,10-9+,15-7+,16-11+

Standard InChI Key:  IKMTXTSXHREALO-DAWLFQHYSA-N

Molfile:  

 
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.2829   -7.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6512   -6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -7.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -7.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3569   -7.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -6.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397   -6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298   -7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -7.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -8.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -7.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -8.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -7.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397   -5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125   -5.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -8.2753    0.0000 O   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  4  1  0
 17  5  1  0
 18  5  1  0
 19 15  1  0
 20 10  1  0
 21 11  1  0
 19 14  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4472779

   ---

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: 301.47

Molecular Weight (Monoisotopic): 301.2406

AlogP: 4.45

#Rotatable Bonds: 5

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: 3.20

CX LogD: 1.03

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: 2.56

References

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

Source

Source(1):

• Patent Bioactivity Data