Sodium 1-chlorobenzo[h]isoquinoline-8-carboxylate

ID: ALA4848434

PubChem CID: 137464104

Max Phase: Preclinical

Molecular Formula: C14H7ClNNaO2

Molecular Weight: 257.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(ccc3ccnc(Cl)c32)c1.[Na+]

Standard InChI:  InChI=1S/C14H8ClNO2.Na/c15-13-12-8(5-6-16-13)1-2-9-7-10(14(17)18)3-4-11(9)12;/h1-7H,(H,17,18);/q;+1/p-1

Standard InChI Key:  ZGAMTELLVUVYFU-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   46.0351  -13.2979    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   40.0698  -10.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0687  -11.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7809  -11.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7791  -10.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4918  -10.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4926  -11.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9088  -10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1955  -10.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9135  -11.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2020  -11.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2019  -12.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9125  -13.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6248  -12.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6214  -11.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3381  -13.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3413  -13.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0484  -12.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7828  -12.6980    0.0000 Cl  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
  4 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: 257.68

Molecular Weight (Monoisotopic): 257.0244

AlogP: 3.74

#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: 3.64

CX Basic pKa: 1.07

CX LogP: 3.22

CX LogD: -0.11

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: -0.22

References

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

Source

Source(1):

• Patent Bioactivity Data