9-(4-chlorophenyl)-3-methyl-7-phenylnona-2,4,6,8-tetraen-1-amine

ID: ALA4547747

PubChem CID: 121373922

Max Phase: Preclinical

Molecular Formula: C22H22ClN

Molecular Weight: 335.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(/C=C/C=C(/C=C/c1ccc(Cl)cc1)c1ccccc1)=C\CN

Standard InChI:  InChI=1S/C22H22ClN/c1-18(16-17-24)6-5-9-21(20-7-3-2-4-8-20)13-10-19-11-14-22(23)15-12-19/h2-16H,17,24H2,1H3/b6-5+,13-10+,18-16+,21-9-

Standard InChI Key:  NNGHRTMXBLWPSD-FYHRZTQGSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0877   -6.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -6.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1617   -6.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -8.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560   -7.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091   -7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8675   -7.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346   -6.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7502   -6.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148   -6.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0403   -7.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206   -7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -8.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7513   -6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -8.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -8.4631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6299   -5.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273   -4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155   -4.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151   -5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  6  1  0
  5  2  2  0
  1  2  1  0
  6 10  2  0
  7  3  2  0
  8  4  1  0
  9 13  1  0
 10 12  1  0
 11  7  1  0
 12  9  2  0
 13 11  2  0
 14  5  1  0
 18  1  2  0
 17 14  2  0
 11 15  1  0
 10 16  1  0
 17 18  1  0
 17 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547747

   ---

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: 335.88

Molecular Weight (Monoisotopic): 335.1441

AlogP: 5.90

#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: 5.65

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: 0.42

References

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

Source

Source(1):

• Patent Bioactivity Data