((S)-3-Methyl-5,6,7,8-tetrahydro-indolizin-7-yl)-dipropyl-amine

ID: ALA96958

PubChem CID: 44329314

Max Phase: Preclinical

Molecular Formula: C15H26N2

Molecular Weight: 234.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CCC)[C@H]1CCn2c(C)ccc2C1

Standard InChI:  InChI=1S/C15H26N2/c1-4-9-16(10-5-2)14-8-11-17-13(3)6-7-15(17)12-14/h6-7,14H,4-5,8-12H2,1-3H3/t14-/m0/s1

Standard InChI Key:  OAWCCPORHBJQQY-AWEZNQCLSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  1  0  0  0  0  0999 V2000
    9.8792   -2.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5917   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5917   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2167   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -0.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5917    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5917    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3125    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  2  2  0
  6  3  2  0
  7  1  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  6
 11  3  1  0
 12 10  1  0
 13 10  1  0
 14 13  1  0
 15 12  1  0
 16 14  1  0
 17 15  1  0
  5  6  1  0
  4  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA96958

   ((S)-3-Methyl-5,6,7,8-tetrahydro-indolizin-7-yl)-dipropyl-amine

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: 234.39

Molecular Weight (Monoisotopic): 234.2096

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.58

CX LogP: 3.10

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -1.13

References

1. Lehmann T, Hübner H, Gmeiner P..  (2001)  Dopaminergic 7-aminotetrahydroindolizines: ex-chiral pool synthesis and preferential D3 receptor binding.,  11  (21): [PMID:11597417] [10.1016/s0960-894x(01)00564-9]

2. Boeckler F, Ohnmacht U, Lehmann T, Utz W, Hübner H, Gmeiner P..  (2005)  CoMFA and CoMSIA investigations revealing novel insights into the binding modes of dopamine D3 receptor agonists.,  48  (7): [PMID:15801839] [10.1021/jm049269+]

Source

Source(1):

• Scientific Literature