ID: ALA3640764

Max Phase: Preclinical

Molecular Formula: C10H14N2O

Molecular Weight: 178.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCC1CCC(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

Standard InChI Key:  BZSFZSCNTDEVRV-UHFFFAOYSA-N

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

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: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

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, 

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

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data