7-methyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraen-1-amine

ID: ALA4461144

PubChem CID: 121373940

Max Phase: Preclinical

Molecular Formula: C19H29N

Molecular Weight: 271.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(/C=C/C(C)=C/C=C/C=C/CN)C(C)(C)CCC1

Standard InChI:  InChI=1S/C19H29N/c1-16(10-7-5-6-8-15-20)12-13-18-17(2)11-9-14-19(18,3)4/h5-8,10,12-13H,9,11,14-15,20H2,1-4H3/b7-5+,8-6+,13-12+,16-10+

Standard InChI Key:  GPIUDAUUJCPYIF-JUZDZPBYSA-N

Molfile:  

 
     RDKit          2D

 20 20  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
    7.4125   -5.8235    0.0000 C   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 11  1  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4461144

   ---

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: 271.45

Molecular Weight (Monoisotopic): 271.2300

AlogP: 5.09

#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: 4.34

CX LogD: 2.16

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: 2.31

References

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

Source

Source(1):

• Patent Bioactivity Data