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

ID: ALA4856868

PubChem CID: 155660289

Max Phase: Preclinical

Molecular Formula: C15H10BrN2NaO2

Molecular Weight: 331.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]

Standard InChI:  InChI=1S/C15H11BrN2O2.Na/c1-17-14-13-10-3-2-8(15(19)20)6-9(10)7-12(16)11(13)4-5-18-14;/h2-7H,1H3,(H,17,18)(H,19,20);/q;+1/p-1

Standard InChI Key:  KRHIOCIKDYDRAO-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   17.2559  -29.6541    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   11.5961  -26.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949  -27.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3071  -28.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3053  -26.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0181  -26.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188  -27.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4350  -26.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218  -26.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4398  -27.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7282  -28.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281  -28.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4388  -29.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1510  -28.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1477  -28.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8644  -29.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675  -30.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5747  -28.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3090  -28.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6022  -29.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7164  -25.6455    0.0000 Br  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
 19 20  1  0
  9 21  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: 331.17

Molecular Weight (Monoisotopic): 330.0004

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.28

CX Basic pKa: 6.39

CX LogP: 1.55

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -0.09

References

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

Source

Source(1):

• Patent Bioactivity Data