5,9-dimethyl-11-(2,6,6-trimethylcyclohex-1-enyl)undeca-2,4,6,8,10-pentaen-1-amine

ID: ALA4457140

PubChem CID: 121373950

Max Phase: Preclinical

Molecular Formula: C22H33N

Molecular Weight: 311.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H33N/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15H,9,13,16-17,23H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+

Standard InChI Key:  MUGSOZZTIPKPDZ-SSRYJDFZSA-N

Molfile:  

 
     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.6839   -3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2495   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -4.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128   -4.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386   -4.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649   -4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3731   -4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544   -4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -4.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -4.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -4.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -5.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -5.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  8  1  0
  7  6  2  0
  8  9  2  0
  6 10  1  0
  9  7  1  0
 10  4  2  0
  4 14  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
  9 17  1  0
  4 18  1  0
 16  2  1  0
 16 22  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4457140

   ---

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: 311.51

Molecular Weight (Monoisotopic): 311.2613

AlogP: 6.03

#Rotatable Bonds: 6

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: 5.11

CX LogD: 2.93

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: 2.02

References

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

Source

Source(1):

• Patent Bioactivity Data