(S)-7-Dipropylamino-5,6,7,8-tetrahydro-indolizine-3-carbonitrile

ID: ALA372020

PubChem CID: 11230330

Max Phase: Preclinical

Molecular Formula: C15H23N3

Molecular Weight: 245.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H23N3/c1-3-8-17(9-4-2)13-7-10-18-14(11-13)5-6-15(18)12-16/h5-6,13H,3-4,7-11H2,1-2H3/t13-/m0/s1

Standard InChI Key:  VQEFMIATWHWTNX-ZDUSSCGKSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  1  0  0  0  0  0999 V2000
    5.4042   -0.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    1.5958    0.0000 H   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  3  0
  9  3  1  0
 10 11  1  0
 11  7  1  0
 10 12  1  6
 13 12  1  0
 14 12  1  0
 15 13  1  0
 16 14  1  0
 17 15  1  0
 18 16  1  0
 10 19  1  1
  5  6  1  0
 10  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA372020

   (S)-7-Dipropylamino-5,6,7,8-tetrahydro-indolizine-3-carbonitrile

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: 245.37

Molecular Weight (Monoisotopic): 245.1892

AlogP: 2.80

#Rotatable Bonds: 5

Polar Surface Area: 31.96

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.46

CX LogP: 2.68

CX LogD: -0.24

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -1.06

References

1. 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