trans-(tetrahydro-5-(pyridin-3-yl)furan-2-yl)methanamine

ID: ALA4443442

PubChem CID: 155516718

Max Phase: Preclinical

Molecular Formula: C10H14N2O

Molecular Weight: 178.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@@H]1CC[C@@H](c2cccnc2)O1

Standard InChI:  InChI=1S/C10H14N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-2,5,7,9-10H,3-4,6,11H2/t9-,10-/m0/s1

Standard InChI Key:  BZSFZSCNTDEVRV-UWVGGRQHSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    6.4442  -23.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431  -24.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578  -24.5811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8743  -24.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8714  -23.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560  -22.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5862  -22.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411  -23.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908  -22.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756  -21.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694  -22.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8084  -21.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6284  -21.0859    0.0000 N   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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7  5  1  1
 10 12  1  6
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4443442

   ---

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: 178.24

Molecular Weight (Monoisotopic): 178.1106

AlogP: 1.26

#Rotatable Bonds: 2

Polar Surface Area: 48.14

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.48

CX LogP: 0.36

CX LogD: -1.68

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.74

Np Likeness Score: 0.25

References

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

Source

Source(1):

• Patent Bioactivity Data