6-[(2-Fluorobenzyl)oxy]-2,3-dihydrophthalazine-1,4-dione

ID: ALA5200358

Chembl Id: CHEMBL5200358

PubChem CID: 163409145

Max Phase: Preclinical

Molecular Formula: C15H11FN2O3

Molecular Weight: 286.26

Names and Identifiers

Canonical SMILES:  O=c1[nH][nH]c(=O)c2cc(OCc3ccccc3F)ccc12

Standard InChI:  InChI=1S/C15H11FN2O3/c16-13-4-2-1-3-9(13)8-21-10-5-6-11-12(7-10)15(20)18-17-14(11)19/h1-7H,8H2,(H,17,19)(H,18,20)

Standard InChI Key:  GJJIICZAOJXOEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200358

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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: 286.26

Molecular Weight (Monoisotopic): 286.0754

AlogP: 1.93

#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: 1.82

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.09

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