Sodium 5-(pyridin-4-yl)benzo[h]isoquinoline-8-carboxylate

ID: ALA4858891

PubChem CID: 137464131

Max Phase: Preclinical

Molecular Formula: C19H11N2NaO2

Molecular Weight: 300.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12.[Na+]

Standard InChI:  InChI=1S/C19H12N2O2.Na/c22-19(23)13-1-2-15-14(9-13)10-17(12-3-6-20-7-4-12)16-5-8-21-11-18(15)16;/h1-11H,(H,22,23);/q;+1/p-1

Standard InChI Key:  QKOMMJWNYRPMBD-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   27.2232  -16.5832    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   21.4313  -13.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4301  -14.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1423  -15.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1405  -13.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8533  -13.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8540  -14.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2702  -13.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5570  -13.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2750  -14.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5634  -15.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5633  -15.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2740  -16.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9862  -15.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9828  -15.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6996  -16.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7027  -17.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4099  -15.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5521  -12.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2634  -12.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2594  -11.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5449  -10.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8370  -11.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8445  -12.2395    0.0000 C   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
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: 300.32

Molecular Weight (Monoisotopic): 300.0899

AlogP: 4.15

#Rotatable Bonds: 2

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.13

CX Basic pKa: 5.16

CX LogP: 1.49

CX LogD: -0.27

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: -0.15

References

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

Source

Source(1):

• Patent Bioactivity Data