SID103076311

ID: ALA2144330

PubChem CID: 49791081

Max Phase: Preclinical

Molecular Formula: C15H10N4

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(-c3ccc4nncn4c3)cncc2c1

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

Standard InChI Key:  BMZZFOUWJMGDQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.0024   -5.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -7.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -7.6165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 N   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   -2.9980    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
    1.2999   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -3.7567    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
    2.5953   -3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -5.2605    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
   -1.0997   -6.2683    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
   -1.2964    1.4973    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  8  1  0
  1  9  1  0
  1 14  1  0
  2  3  1  0
  2  8  2  0
  3 14  2  0
  4 13  1  0
  4 16  2  0
  5  6  1  0
  5  7  1  0
  5 13  2  0
  6  9  2  0
  6 11  1  0
  7 10  1  0
  7 15  2  0
  8 12  1  0
 10 16  1  0
 10 17  2  0
 11 12  2  0
 15 18  1  0
 17 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144330

   4-([1,2,4]Triazolo[4,3-a]pyridin-6-yl)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: 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: 4.85

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays