8-isopropoxythieno[2,3-c]isoquinolin-5(4H)-one

ID: ALA5083566

PubChem CID: 162368334

Max Phase: Preclinical

Molecular Formula: C14H13NO2S

Molecular Weight: 259.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc2c(=O)[nH]c3sccc3c2c1

Standard InChI:  InChI=1S/C14H13NO2S/c1-8(2)17-9-3-4-10-12(7-9)11-5-6-18-14(11)15-13(10)16/h3-8H,1-2H3,(H,15,16)

Standard InChI Key:  RRNITWOICYYQGQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   18.2295  -13.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9348  -13.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2295  -12.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9324  -12.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396  -12.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6451  -11.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9375  -10.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2332  -11.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6425  -13.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5242  -13.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5197  -12.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7368  -12.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2574  -12.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7441  -13.5933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9396  -10.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6484   -9.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6506   -8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3551  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  3  1  0
 10  1  1  0
  1  2  1  0
  2  4  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5083566

   ---

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: 259.33

Molecular Weight (Monoisotopic): 259.0667

AlogP: 3.53

#Rotatable Bonds: 2

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.14

References

1. Maksimainen MM, Murthy S, Sowa ST, Galera-Prat A, Rolina E, Heiskanen JP, Lehtiö L..  (2021)  Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.,  52  [PMID:34801828] [10.1016/j.bmc.2021.116511]

Source

Source(1):

• Scientific Literature