US8609708, 27

ID: ALA3640763

Cas Number: 859238-90-7

PubChem CID: 11400795

Max Phase: Preclinical

Molecular Formula: C8H10N2

Molecular Weight: 134.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1CC1c1cccnc1

Standard InChI:  InChI=1S/C8H10N2/c9-8-4-7(8)6-2-1-3-10-5-6/h1-3,5,7-8H,4,9H2

Standard InChI Key:  XPAHGXXAYUSFKN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 11  0  0  0  0  0  0  0  0999 V2000
    5.0501   -0.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -2.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3640763

   2-(Pyridin-3-yl)cyclopropanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 134.18

Molecular Weight (Monoisotopic): 134.0844

AlogP: 0.90

#Rotatable Bonds: 1

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.54

CX LogP: 0.12

CX LogD: -1.97

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.62

Np Likeness Score: -0.09

References

1.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

2.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data