Retinylamine

ID: ALA4566718

Cas Number: 43219-27-8

PubChem CID: 444596

Max Phase: Preclinical

Molecular Formula: C20H31N

Molecular Weight: 285.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

Standard InChI Key:  ILYSIVSSNXQZQG-OVSJKPMPSA-N

Molfile:  

 
     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5262  -12.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387  -10.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137  -10.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9509  -11.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760  -11.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9509  -10.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345  -12.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342  -11.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758  -11.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968  -10.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262  -11.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636  -11.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883  -11.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009  -11.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470  -11.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636  -12.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345  -11.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218  -11.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470  -12.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885  -11.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6634  -11.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 11 17  1  0
 19 15  2  0
 10 20  1  0
  9 21  1  0
  1  7  1  0
 13  9  1  0
 12 15  1  0
 21  4  2  0
  3 17  1  0
  8 18  2  0
 16 19  1  0
  2 17  1  0
 18 14  1  0
 14 20  2  0
  5 12  2  0
  1 11  1  0
  4  8  1  0
  7 19  1  0
  6  4  1  0
 20  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4566718

   Retinylamine

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: 285.48

Molecular Weight (Monoisotopic): 285.2456

AlogP: 5.48

#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: 4.59

CX LogD: 2.41

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 2.23

References

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

Source

Source(1):

• Patent Bioactivity Data