5-Pyridin-4-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline

ID: ALA309310

PubChem CID: 10060534

Max Phase: Preclinical

Molecular Formula: C16H13N3

Molecular Weight: 247.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=C(c2ccncc2)N2CCN=C2c2ccccc21

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

Standard InChI Key:  MFVYQGMRRKNURM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.2125   -5.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -5.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -6.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -4.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -3.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -5.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -4.7375    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 15  1  0
 10  1  1  0
 11 10  1  0
 12  5  1  0
 13  7  1  0
 14 16  1  0
 15 17  2  0
 16  8  2  0
 17  8  1  0
 18 12  2  0
 19 13  2  0
 11  6  1  0
  7  5  2  0
  9 14  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA309310

   5-Pyridin-4-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: 7.06

CX LogP: 1.84

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.36

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