Sodium 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate

ID: ALA4862119

PubChem CID: 137464229

Max Phase: Preclinical

Molecular Formula: C17H12NNaO2

Molecular Weight: 263.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc2c(c1)cc(C1CC1)c1ccncc12.[Na+]

Standard InChI:  InChI=1S/C17H13NO2.Na/c19-17(20)11-3-4-13-12(7-11)8-15(10-1-2-10)14-5-6-18-9-16(13)14;/h3-10H,1-2H2,(H,19,20);/q;+1/p-1

Standard InChI Key:  PSJTZNIWJPKGQS-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   27.0251  -21.8908    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   21.2744  -19.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2733  -19.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9855  -20.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9837  -18.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6964  -19.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6972  -19.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1134  -19.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4001  -18.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181  -19.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4066  -20.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4065  -21.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1171  -21.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8294  -21.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8260  -20.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5427  -21.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5459  -22.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2530  -21.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3910  -17.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7950  -17.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9778  -17.1771    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
 20 19  1  0
 21 20  1  0
 19 21  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: 263.30

Molecular Weight (Monoisotopic): 263.0946

AlogP: 3.96

#Rotatable Bonds: 2

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.17

CX Basic pKa: 5.15

CX LogP: 2.11

CX LogD: 0.08

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: 0.07

References

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

Source

Source(1):

• Patent Bioactivity Data