Sodium 5-bromo-3-chlorobenzo[h]isoquinoline-8-carboxylate

ID: ALA4874370

PubChem CID: 137464090

Max Phase: Preclinical

Molecular Formula: C14H6BrClNNaO2

Molecular Weight: 336.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(Br)c1cc(Cl)ncc12.[Na+]

Standard InChI:  InChI=1S/C14H7BrClNO2.Na/c15-12-4-8-3-7(14(18)19)1-2-9(8)11-6-17-13(16)5-10(11)12;/h1-6H,(H,18,19);/q;+1/p-1

Standard InChI Key:  PSDIYGDATFEDLQ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   36.6374  -13.7024    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   30.8909  -11.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8897  -11.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6019  -12.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6001  -10.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3129  -11.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3136  -11.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7298  -11.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0166  -10.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7346  -11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0230  -12.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0229  -13.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7336  -13.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4458  -13.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4425  -12.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1592  -13.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1623  -14.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8695  -13.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0112   -9.9125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   30.1827  -10.7398    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
  9 19  1  0
  2 20  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: 336.57

Molecular Weight (Monoisotopic): 334.9349

AlogP: 4.50

#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: ┄

CX LogP: 3.99

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: -0.36

References

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

Source

Source(1):

• Patent Bioactivity Data