(+/-)-cis-1-(isobutyrylamino)indolizidine

ID: ALA2332152

PubChem CID: 71665852

Max Phase: Preclinical

Molecular Formula: C12H22N2O

Molecular Weight: 210.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)N[C@H]1CCN2CCCC[C@@H]12

Standard InChI:  InChI=1S/C12H22N2O/c1-9(2)12(15)13-10-6-8-14-7-4-3-5-11(10)14/h9-11H,3-8H2,1-2H3,(H,13,15)/t10-,11-/m0/s1

Standard InChI Key:  YQMSHMLJUFBQKQ-QWRGUYRKSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   25.8621  -14.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621  -15.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5741  -15.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5741  -14.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2862  -14.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2907  -15.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0776  -15.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5595  -14.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703  -14.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2788  -13.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3208  -13.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1269  -13.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3774  -12.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6823  -13.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4317  -14.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4883  -13.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  5 10  1  6
  9 11  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2332152

   N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methylpropanamide

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: 210.32

Molecular Weight (Monoisotopic): 210.1732

AlogP: 1.39

#Rotatable Bonds: 2

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.53

CX LogP: 1.31

CX LogD: -0.80

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.75

Np Likeness Score: -0.29

References

1. Tasso B, Novelli F, Sparatore F, Fasoli F, Gotti C..  (2013)  (+)-Laburnamine, a natural selective ligand and partial agonist for the α4β2 nicotinic receptor subtype.,  76  (4): [PMID:23461628] [10.1021/np3007028]

Source

Source(1):

• Scientific Literature