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

ID: ALA5077731

PubChem CID: 161231673

Max Phase: Preclinical

Molecular Formula: C11H7NO2S

Molecular Weight: 217.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2sccc2c2cc(O)ccc12

Standard InChI:  InChI=1S/C11H7NO2S/c13-6-1-2-7-9(5-6)8-3-4-15-11(8)12-10(7)14/h1-5,13H,(H,12,14)

Standard InChI Key:  UYVFDEFXTXVVAF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    8.5470  -12.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2523  -11.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470  -10.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499  -11.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9571  -10.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9626   -9.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2550   -9.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507   -9.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600  -12.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8417  -11.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372  -11.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543  -10.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749  -11.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617  -12.1240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2572   -8.6033    0.0000 O   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
M  END

Alternative Forms

1. Parent:

   

   ALA5077731

   ---

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: 217.25

Molecular Weight (Monoisotopic): 217.0197

AlogP: 2.45

#Rotatable Bonds: ┄

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.42

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.61

Np Likeness Score: -0.37

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