Sodium 5-(6-aminopyridin-3-yl)benzo[h]isoquinoline-8-carboxylate

ID: ALA4849181

PubChem CID: 155660291

Max Phase: Preclinical

Molecular Formula: C19H12N3NaO2

Molecular Weight: 315.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2cc3cc(C(=O)[O-])ccc3c3cnccc23)cn1.[Na+]

Standard InChI:  InChI=1S/C19H13N3O2.Na/c20-18-4-2-12(9-22-18)16-8-13-7-11(19(23)24)1-3-14(13)17-10-21-6-5-15(16)17;/h1-10H,(H2,20,22)(H,23,24);/q;+1/p-1

Standard InChI Key:  YDHHAHBDZWAHAH-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   46.4437  -16.9299    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   40.6477  -14.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6465  -15.5372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3587  -15.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3569  -14.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0696  -14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0704  -15.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4866  -14.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7734  -14.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4913  -15.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7798  -15.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7797  -16.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4903  -17.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2026  -16.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1992  -15.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9160  -17.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9191  -17.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6262  -16.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7685  -13.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4798  -13.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4758  -12.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7613  -11.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0534  -12.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0609  -13.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7558  -11.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7 11  1  0
 10  8  1  0
  8  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  9 19  1  0
 22 25  1  0
M  CHG  2   1   1  18  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 315.33

Molecular Weight (Monoisotopic): 315.1008

AlogP: 3.73

#Rotatable Bonds: 2

Polar Surface Area: 89.10

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.18

CX Basic pKa: 7.29

CX LogP: 0.83

CX LogD: 0.53

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: 0.13

References

1.  (2020)  Anti-cancer/anti-fibrosis compounds, 

Source

Source(1):

• Patent Bioactivity Data