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

ID: ALA4856136

PubChem CID: 137463989

Max Phase: Preclinical

Molecular Formula: C18H17N2NaO2

Molecular Weight: 294.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)Nc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]

Standard InChI:  InChI=1S/C18H18N2O2.Na/c1-3-11(2)20-17-9-13-8-12(18(21)22)4-5-14(13)16-10-19-7-6-15(16)17;/h4-11,20H,3H2,1-2H3,(H,21,22);/q;+1/p-1

Standard InChI Key:  SRUBUBRFJNWBTD-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.5570   -5.9721    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.5958   -3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -4.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -4.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -3.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385   -6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -5.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474   -4.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -6.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   -5.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -2.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.6724    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
 20 22  1  0
 22 23  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: 294.35

Molecular Weight (Monoisotopic): 294.1368

AlogP: 4.30

#Rotatable Bonds: 4

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: 2.68

CX Basic pKa: 5.13

CX LogP: 2.02

CX LogD: 0.05

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.49

References

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

Source

Source(1):

• Patent Bioactivity Data