(5-Methoxy-1H-indol-2-yl)methanamine

ID: ALA4527127

Cas Number: 130445-55-5

PubChem CID: 195658

Max Phase: Preclinical

Molecular Formula: C10H12N2O

Molecular Weight: 176.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c(CN)cc2c1

Standard InChI:  InChI=1S/C10H12N2O/c1-13-9-2-3-10-7(5-9)4-8(6-11)12-10/h2-5,12H,6,11H2,1H3

Standard InChI Key:  UGMMLOHVKZGOJU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   13.5854  -14.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5843  -15.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2923  -16.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2905  -14.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9992  -14.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0040  -15.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7805  -14.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8782  -16.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8775  -16.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2684  -15.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7871  -15.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0855  -15.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4975  -15.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6 11  1  0
 10  7  1  0
  7  5  1  0
  8  9  1  0
  2  8  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527127

   (5-methoxy-1H-indol-2-yl)methanamine

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: 176.22

Molecular Weight (Monoisotopic): 176.0950

AlogP: 1.64

#Rotatable Bonds: 2

Polar Surface Area: 51.04

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 0.96

CX LogD: -0.46

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.73

Np Likeness Score: -0.49

References

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

2. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME..  (2016)  Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).,  24  (19): [PMID:27499369] [10.1016/j.bmc.2016.07.055]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data