Sodium 5-((3-chlorophenyl)amino)benzo[h]isoquinoline-8-carboxylate

ID: ALA4864298

PubChem CID: 137464061

Max Phase: Preclinical

Molecular Formula: C20H12ClN2NaO2

Molecular Weight: 348.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12.[Na+]

Standard InChI:  InChI=1S/C20H13ClN2O2.Na/c21-14-2-1-3-15(10-14)23-19-9-13-8-12(20(24)25)4-5-16(13)18-11-22-7-6-17(18)19;/h1-11,23H,(H,24,25);/q;+1/p-1

Standard InChI Key:  HDJJLDFYYPOPGJ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   36.7365   -6.5004    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   30.8785   -3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8774   -4.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5895   -5.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5877   -3.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3005   -3.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3012   -4.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7174   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0042   -3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7222   -4.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0107   -5.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0105   -5.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7212   -6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4334   -5.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4301   -5.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1468   -6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1499   -7.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8571   -5.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9999   -2.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7095   -2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4225   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1317   -2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1278   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4088   -0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7026   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8455   -2.6276    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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 22 26  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: 348.79

Molecular Weight (Monoisotopic): 348.0666

AlogP: 5.48

#Rotatable Bonds: 3

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.13

CX Basic pKa: 5.01

CX LogP: 3.41

CX LogD: 1.28

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -0.83

References

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

Source

Source(1):

• Patent Bioactivity Data