Sodium 5-(piperidin-1-yl)benzo[h]isoquinoline-8-carboxylate

ID: ALA4862671

PubChem CID: 137464122

Max Phase: Preclinical

Molecular Formula: C19H17N2NaO2

Molecular Weight: 306.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(N1CCCCC1)c1ccncc12.[Na+]

Standard InChI:  InChI=1S/C19H18N2O2.Na/c22-19(23)13-4-5-15-14(10-13)11-18(21-8-2-1-3-9-21)16-6-7-20-12-17(15)16;/h4-7,10-12H,1-3,8-9H2,(H,22,23);/q;+1/p-1

Standard InChI Key:  KCYZNGMKACSMTR-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   45.4243   -6.1578    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   39.4631   -3.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4620   -4.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.1742   -4.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1724   -3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8851   -3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8859   -4.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3021   -3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5888   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3068   -4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5953   -4.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5952   -5.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3058   -5.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0181   -5.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0147   -4.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7314   -5.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7345   -6.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.4417   -5.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5845   -2.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2980   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2956   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5840   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8731   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8738   -1.8497    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
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  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: 306.37

Molecular Weight (Monoisotopic): 306.1368

AlogP: 4.08

#Rotatable Bonds: 2

Polar Surface Area: 53.43

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.57

CX Basic pKa: 5.40

CX LogP: 1.87

CX LogD: 0.23

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.46

References

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

Source

Source(1):

• Patent Bioactivity Data