Sodium 5-(1H-pyrazol-3-yl)benzo[h]isoquinoline-8-carboxylate

ID: ALA4856281

PubChem CID: 137464497

Max Phase: Preclinical

Molecular Formula: C17H10N3NaO2

Molecular Weight: 289.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(-c1cc[nH]n1)c1ccncc12.[Na+]

Standard InChI:  InChI=1S/C17H11N3O2.Na/c21-17(22)10-1-2-12-11(7-10)8-14(16-4-6-19-20-16)13-3-5-18-9-15(12)13;/h1-9H,(H,19,20)(H,21,22);/q;+1/p-1

Standard InChI Key:  ZXXXGEDMTTUKGY-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2433  -27.9991    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.6495  -25.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483  -26.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605  -26.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587  -24.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715  -25.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722  -26.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884  -25.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752  -24.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931  -26.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816  -26.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815  -27.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921  -27.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044  -27.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010  -26.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178  -27.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209  -28.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281  -27.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702  -24.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328  -23.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762  -22.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548  -22.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065  -23.5926    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
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
  9 19  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: 289.29

Molecular Weight (Monoisotopic): 289.0851

AlogP: 3.48

#Rotatable Bonds: 2

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.19

CX Basic pKa: 4.71

CX LogP: 1.79

CX LogD: -0.51

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.55

Np Likeness Score: -0.60

References

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

Source

Source(1):

• Patent Bioactivity Data