Sodium 5-methylbenzo[h]isoquinoline-8-carboxylate

ID: ALA4855827

PubChem CID: 137464086

Max Phase: Preclinical

Molecular Formula: C15H10NNaO2

Molecular Weight: 237.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]

Standard InChI:  InChI=1S/C15H11NO2.Na/c1-9-6-11-7-10(15(17)18)2-3-13(11)14-8-16-5-4-12(9)14;/h2-8H,1H3,(H,17,18);/q;+1/p-1

Standard InChI Key:  RNCGWSRINBVKLE-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   37.1451  -16.2118    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   31.3531  -13.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3520  -14.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0642  -14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0624  -13.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7751  -13.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7759  -14.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1921  -13.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4788  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1968  -14.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4853  -14.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4852  -15.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1958  -15.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9081  -15.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9047  -14.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6214  -15.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6245  -16.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3317  -15.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4745  -12.2609    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
  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: 237.26

Molecular Weight (Monoisotopic): 237.0790

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.17

CX Basic pKa: 5.23

CX LogP: 1.82

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -0.10

References

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

Source

Source(1):

• Patent Bioactivity Data