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

ID: ALA4846302

PubChem CID: 155660286

Max Phase: Preclinical

Molecular Formula: C17H12BrN2NaO2

Molecular Weight: 357.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(Br)c1ccnc(NC3CC3)c12.[Na+]

Standard InChI:  InChI=1S/C17H13BrN2O2.Na/c18-14-8-10-7-9(17(21)22)1-4-12(10)15-13(14)5-6-19-16(15)20-11-2-3-11;/h1,4-8,11H,2-3H2,(H,19,20)(H,21,22);/q;+1/p-1

Standard InChI Key:  IYLYMXWQZDACAE-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.5528  -29.3033    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.8930  -26.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918  -27.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040  -27.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022  -26.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150  -26.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157  -27.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319  -26.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187  -26.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366  -27.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251  -27.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250  -28.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357  -28.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479  -28.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445  -27.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613  -28.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644  -29.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716  -28.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133  -25.2947    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6059  -28.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991  -28.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781  -28.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883  -29.6987    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
 22 21  1  0
 23 22  1  0
 21 23  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: 357.21

Molecular Weight (Monoisotopic): 356.0160

AlogP: 4.42

#Rotatable Bonds: 3

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: 3.27

CX Basic pKa: 5.33

CX LogP: 2.26

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.38

References

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

Source

Source(1):

• Patent Bioactivity Data