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

ID: ALA4856667

PubChem CID: 137464002

Max Phase: Preclinical

Molecular Formula: C18H15N2NaO2

Molecular Weight: 292.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(NC1CCC1)c1ccncc12.[Na+]

Standard InChI:  InChI=1S/C18H16N2O2.Na/c21-18(22)11-4-5-14-12(8-11)9-17(20-13-2-1-3-13)15-6-7-19-10-16(14)15;/h4-10,13,20H,1-3H2,(H,21,22);/q;+1/p-1

Standard InChI Key:  OQYQGWMSECHGOA-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   27.3140   -5.5346    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   21.3818   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3806   -3.7251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0928   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0910   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8037   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8045   -3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2207   -2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5075   -2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2254   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5139   -4.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5138   -4.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2244   -5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9367   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9333   -4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6501   -5.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6532   -6.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3603   -4.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5031   -1.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2087   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9992   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2065   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4161   -0.4622    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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 20  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: 292.34

Molecular Weight (Monoisotopic): 292.1212

AlogP: 4.05

#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: 3.34

CX Basic pKa: 5.11

CX LogP: 1.68

CX LogD: -0.34

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -0.36

References

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

Source

Source(1):

• Patent Bioactivity Data