7-cyclohexenyl-5-phenylhepta-2,4,6-trien-1-amine

ID: ALA4449441

PubChem CID: 121373936

Max Phase: Preclinical

Molecular Formula: C19H23N

Molecular Weight: 265.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC/C=C/C=C(/C=C/C1=CCCCC1)c1ccccc1

Standard InChI:  InChI=1S/C19H23N/c20-16-8-7-13-19(18-11-5-2-6-12-18)15-14-17-9-3-1-4-10-17/h2,5-9,11-15H,1,3-4,10,16,20H2/b8-7+,15-14+,19-13-

Standard InChI Key:  DFBHBPYDYOGYKI-SJLLNVGYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.3596   -5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -5.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -6.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290   -6.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -6.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -6.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -6.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -7.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -6.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481   -6.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0553   -5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7635   -6.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -4.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -3.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
  2  6  1  0
  4  3  2  0
  6  7  2  0
  3  8  1  0
  7  4  1  0
  8  1  1  0
  8 12  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  2  0
 13 14  1  0
 14 15  1  0
  5 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4449441

   ---

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: 265.40

Molecular Weight (Monoisotopic): 265.1830

AlogP: 4.64

#Rotatable Bonds: 5

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.64

CX LogP: 4.26

CX LogD: 2.08

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: 0.55

References

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

Source

Source(1):

• Patent Bioactivity Data