SID103162809

ID: ALA2133971

PubChem CID: 49795305

Max Phase: Preclinical

Molecular Formula: C15H10N4

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(-c2cnc3cccnn23)c2cccnc2c1

Standard InChI:  InChI=1S/C15H10N4/c1-4-12(11-5-2-8-16-13(11)6-1)14-10-17-15-7-3-9-18-19(14)15/h1-10H

Standard InChI Key:  GVPCHPNDQPEYQF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.0897    3.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    5.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    3.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    5.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    6.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    6.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  5  1  0
  1  8  1  0
  2  8  2  0
  2  9  1  0
  3 16  2  0
  4 10  2  0
  4 19  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  6 11  2  0
  7 10  1  0
  7 13  2  0
  8 12  1  0
 10 14  1  0
 11 15  1  0
 12 17  2  0
 13 18  1  0
 14 15  2  0
 16 17  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2133971

   5-Imidazo[1,2-b]pyridazin-3-ylquinoline

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: 246.27

Molecular Weight (Monoisotopic): 246.0905

AlogP: 2.94

#Rotatable Bonds: 1

Polar Surface Area: 43.08

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.25

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays