Sodium 5-(4-chlorophenyl)benzo[h]isoquinoline-8-carboxylate

ID: ALA4878788

PubChem CID: 137464135

Max Phase: Preclinical

Molecular Formula: C20H11ClNNaO2

Molecular Weight: 333.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)c1ccncc12.[Na+]

Standard InChI:  InChI=1S/C20H12ClNO2.Na/c21-15-4-1-12(2-5-15)18-10-14-9-13(20(23)24)3-6-16(14)19-11-22-8-7-17(18)19;/h1-11H,(H,23,24);/q;+1/p-1

Standard InChI Key:  GLFOOFIJASFBTJ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.0906  -16.5543    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.5174  -13.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163  -14.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284  -15.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266  -13.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394  -13.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401  -14.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563  -13.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431  -13.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611  -14.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495  -15.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494  -15.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601  -16.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723  -15.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690  -15.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857  -16.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888  -17.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960  -15.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382  -12.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495  -12.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455  -11.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310  -11.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231  -11.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306  -12.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256  -10.1864    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
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  9 19  1  0
 22 25  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: 333.77

Molecular Weight (Monoisotopic): 333.0557

AlogP: 5.41

#Rotatable Bonds: 2

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.15

CX Basic pKa: 4.82

CX LogP: 3.67

CX LogD: 1.43

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -0.37

References

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

Source

Source(1):

• Patent Bioactivity Data