5-Pyridin-3-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline

ID: ALA80505

PubChem CID: 10444655

Max Phase: Preclinical

Molecular Formula: C16H13N3

Molecular Weight: 247.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=C(c2cccnc2)N2CCN=C2c2ccccc21

Standard InChI:  InChI=1S/C16H13N3/c1-2-6-14-12(4-1)10-15(13-5-3-7-17-11-13)19-9-8-18-16(14)19/h1-7,10-11H,8-9H2

Standard InChI Key:  AOUCELMJZHXMIS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.4000   -5.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -6.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -4.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -4.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -6.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6  2  2  0
  7  4  1  0
  8  3  1  0
  9 12  1  0
 10  1  1  0
 11 10  1  0
 12  8  2  0
 13  5  1  0
 14  7  1  0
 15  8  1  0
 16 17  1  0
 17 15  2  0
 18 13  2  0
 19 14  2  0
 11  6  1  0
  7  5  2  0
 16  9  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA80505

   5-Pyridin-3-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline

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: 247.30

Molecular Weight (Monoisotopic): 247.1109

AlogP: 2.66

#Rotatable Bonds: 1

Polar Surface Area: 28.49

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.90

CX LogP: 1.84

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.46

References

1. Houlihan WJ, Munder PG, Handley DA, Cheon SH, Parrino VA..  (1995)  Antitumor activity of 5-aryl-2,3-dihydroimidazo[2,1-a]isoquinolines.,  38  (2): [PMID:7830265] [10.1021/jm00002a004]

Source

Source(1):

• Scientific Literature