1-(3-(1H-indol-4-yl)phenyl)ethanamine

ID: ALA4549445

PubChem CID: 132137220

Max Phase: Preclinical

Molecular Formula: C16H16N2

Molecular Weight: 236.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(N)c1cccc(-c2cccc3[nH]ccc23)c1

Standard InChI:  InChI=1S/C16H16N2/c1-11(17)12-4-2-5-13(10-12)14-6-3-7-16-15(14)8-9-18-16/h2-11,18H,17H2,1H3

Standard InChI Key:  FBTJVDBDXFBYCD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   14.4686   -3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4675   -4.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1755   -5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8852   -4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8824   -3.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738   -3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5885   -3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2978   -3.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1753   -5.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855   -2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4678   -6.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4672   -7.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1754   -7.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8826   -6.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8898   -7.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6631   -7.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1338   -6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6514   -6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  3  9  1  0
  7 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 15  1  0
 14  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4549445

   ---

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: 236.32

Molecular Weight (Monoisotopic): 236.1313

AlogP: 3.85

#Rotatable Bonds: 2

Polar Surface Area: 41.81

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 3.26

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -0.24

References

1.  (2017)  Ash1l inhibitors and methods of treatment therewith, 

Source

Source(1):

• Patent Bioactivity Data