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

ID: ALA5091585

PubChem CID: 162368296

Max Phase: Preclinical

Molecular Formula: C13H11NO2S

Molecular Weight: 245.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc2c(=O)[nH]c3sccc3c2c1

Standard InChI:  InChI=1S/C13H11NO2S/c1-2-16-8-3-4-9-11(7-8)10-5-6-17-13(10)14-12(9)15/h3-7H,2H2,1H3,(H,14,15)

Standard InChI Key:  LKASVOXYBOMEHH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   28.9314  -14.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6367  -13.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9314  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6343  -12.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3415  -12.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3470  -11.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6394  -11.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9351  -11.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3444  -14.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2261  -13.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2216  -12.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4387  -12.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9593  -13.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4460  -13.9317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.6416  -10.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3503  -10.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0570  -10.4148    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
M  END

Alternative Forms

1. Parent:

   

   ALA5091585

   ---

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: 245.30

Molecular Weight (Monoisotopic): 245.0510

AlogP: 3.14

#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: 2.88

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -1.15

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