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

ID: ALA4877989

PubChem CID: 137464031

Max Phase: Preclinical

Molecular Formula: C17H13N2NaO2

Molecular Weight: 278.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(NC1CC1)c1ccncc12.[Na+]

Standard InChI:  InChI=1S/C17H14N2O2.Na/c20-17(21)10-1-4-13-11(7-10)8-16(19-12-2-3-12)14-5-6-18-9-15(13)14;/h1,4-9,12,19H,2-3H2,(H,20,21);/q;+1/p-1

Standard InChI Key:  WEFVFWOQTFHTAT-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   17.5696   -5.5924    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   11.6374   -2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6362   -3.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3484   -4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0594   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0601   -3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4763   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7631   -2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4810   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7695   -4.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7694   -5.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4800   -5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1923   -4.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889   -4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9057   -5.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9088   -6.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6159   -4.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7587   -1.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4643   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2787   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8664   -0.5986    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
 21 20  1  0
 22 21  1  0
 20 22  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: 278.31

Molecular Weight (Monoisotopic): 278.1055

AlogP: 3.66

#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: 3.30

CX Basic pKa: 5.11

CX LogP: 1.25

CX LogD: -0.79

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.44

References

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

Source

Source(1):

• Patent Bioactivity Data