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

ID: ALA2332153

PubChem CID: 71665853

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+/m1/s1

Standard InChI Key:  YQMSHMLJUFBQKQ-MNOVXSKESA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   32.0162  -14.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0162  -15.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7282  -15.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7282  -13.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4402  -14.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4448  -15.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2317  -15.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7137  -14.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2243  -14.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4329  -13.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.4750  -13.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2809  -13.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5316  -12.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8364  -13.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5858  -14.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6424  -13.5873    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  6
 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:

   

   ALA2332153

   N-[(1R,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