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

ID: ALA5084343

PubChem CID: 58024740

Max Phase: Preclinical

Molecular Formula: C12H9NO2S

Molecular Weight: 231.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(=O)[nH]c3sccc3c2c1

Standard InChI:  InChI=1S/C12H9NO2S/c1-15-7-2-3-8-10(6-7)9-4-5-16-12(9)13-11(8)14/h2-6H,1H3,(H,13,14)

Standard InChI Key:  HTTRFYNWHOXUPE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   23.5247  -13.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2300  -13.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5247  -12.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2276  -12.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9348  -12.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9403  -11.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2327  -11.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5284  -11.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9377  -13.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8194  -13.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8149  -12.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0320  -12.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5526  -13.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0394  -13.7749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2349  -10.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9437   -9.8475    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
M  END

Alternative Forms

1. Parent:

   

   ALA5084343

   8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

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: 231.28

Molecular Weight (Monoisotopic): 231.0354

AlogP: 2.75

#Rotatable Bonds: 1

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: 2.53

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: -0.86

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