Sodium 5-bromo-1-(dimethylamino)benzo[h]isoquinoline-8-carboxylate

ID: ALA4879266

PubChem CID: 137464505

Max Phase: Preclinical

Molecular Formula: C16H12BrN2NaO2

Molecular Weight: 345.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]

Standard InChI:  InChI=1S/C16H13BrN2O2.Na/c1-19(2)15-14-11-4-3-9(16(20)21)7-10(11)8-13(17)12(14)5-6-18-15;/h3-8H,1-2H3,(H,20,21);/q;+1/p-1

Standard InChI Key:  YBQJGKICFSAXIR-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   45.9773  -21.6102    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   40.3175  -18.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3163  -19.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0285  -20.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0267  -18.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7395  -18.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7402  -19.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1564  -18.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4432  -18.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1611  -19.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4496  -20.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4495  -20.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1602  -21.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8724  -20.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8690  -20.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5858  -21.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5889  -22.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2961  -20.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4378  -17.6015    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   41.0304  -20.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3236  -21.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7390  -21.2934    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
  4 20  1  0
 20 21  1  0
 20 22  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: 345.20

Molecular Weight (Monoisotopic): 344.0160

AlogP: 3.91

#Rotatable Bonds: 2

Polar Surface Area: 53.43

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.28

CX Basic pKa: 6.24

CX LogP: 2.20

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.33

References

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

Source

Source(1):

• Patent Bioactivity Data