(5-(2-Methoxypyridin-3-yl)-1H-indol-2-yl)methanamine

ID: ALA4524949

PubChem CID: 134330499

Max Phase: Preclinical

Molecular Formula: C15H15N3O

Molecular Weight: 253.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncccc1-c1ccc2[nH]c(CN)cc2c1

Standard InChI:  InChI=1S/C15H15N3O/c1-19-15-13(3-2-6-17-15)10-4-5-14-11(7-10)8-12(9-16)18-14/h2-8,18H,9,16H2,1H3

Standard InChI Key:  FQSSNHFLZGLVDL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.1366   -9.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5532  -10.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3117   -9.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8409  -10.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0409   -9.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3243  -10.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6078   -9.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6078   -9.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3243   -8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0409   -9.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8409   -8.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8926   -8.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8965   -7.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4714   -8.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1862   -9.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4674   -7.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1801   -7.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6121   -7.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3253   -7.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10  5  2  0
 11 10  1  0
  3 11  2  0
  8 12  1  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
 14 15  2  0
 15 12  1  0
 16 17  2  0
 13 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524949

   ---

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: 253.31

Molecular Weight (Monoisotopic): 253.1215

AlogP: 2.70

#Rotatable Bonds: 3

Polar Surface Area: 63.93

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.78

CX LogP: 1.98

CX LogD: 0.60

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.74

References

1.  (2018)  Lysyl oxidase-like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data