6-(Cyclobutylmethoxy)-2,3-dihydrophthalazine-1,4-dione

ID: ALA5187187

PubChem CID: 168281078

Max Phase: Preclinical

Molecular Formula: C13H14N2O3

Molecular Weight: 246.27

Names and Identifiers

Canonical SMILES:  O=c1[nH][nH]c(=O)c2cc(OCC3CCC3)ccc12

Standard InChI:  InChI=1S/C13H14N2O3/c16-12-10-5-4-9(18-7-8-2-1-3-8)6-11(10)13(17)15-14-12/h4-6,8H,1-3,7H2,(H,14,16)(H,15,17)

Standard InChI Key:  MWPKIJXVHHDLCZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.1563    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
  3 10  1  0
 10 11  2  0
  7 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  0
 16 17  1  0
 18 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5187187

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 246.27

Molecular Weight (Monoisotopic): 246.1004

AlogP: 1.40

#Rotatable Bonds: 3

Polar Surface Area: 74.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.10

CX Basic pKa: ┄

CX LogP: 1.18

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.47

References

1. Nizi MG, Maksimainen MM, Murthy S, Massari S, Alaviuhkola J, Lippok BE, Sowa ST, Galera-Prat A, Prunskaite-Hyyryläinen R, Lüscher B, Korn P, Lehtiö L, Tabarrini O..  (2022)  Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.,  237  [PMID:35500474] [10.1016/j.ejmech.2022.114362]

Source

Source(1):

• Scientific Literature