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

ID: ALA5200521

Chembl Id: CHEMBL5200521

PubChem CID: 166597669

Max Phase: Preclinical

Molecular Formula: C13H10N2O3S

Molecular Weight: 274.30

Names and Identifiers

Canonical SMILES:  O=c1[nH][nH]c(=O)c2cc(OCc3ccsc3)ccc12

Standard InChI:  InChI=1S/C13H10N2O3S/c16-12-10-2-1-9(5-11(10)13(17)15-14-12)18-6-8-3-4-19-7-8/h1-5,7H,6H2,(H,14,16)(H,15,17)

Standard InChI Key:  RFKWWUGSOVDNFF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200521

   ---

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: 274.30

Molecular Weight (Monoisotopic): 274.0412

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 74.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.10

CX Basic pKa: ┄

CX LogP: 1.46

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.34

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