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

ID: ALA5181947

Chembl Id: CHEMBL5181947

PubChem CID: 166597670

Max Phase: Preclinical

Molecular Formula: C15H18N2O3

Molecular Weight: 274.32

Names and Identifiers

Canonical SMILES:  O=c1[nH][nH]c(=O)c2cc(OCC3CCCCC3)ccc12

Standard InChI:  InChI=1S/C15H18N2O3/c18-14-12-7-6-11(8-13(12)15(19)17-16-14)20-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,18)(H,17,19)

Standard InChI Key:  PCAWJIMDNGAMRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181947

   ---

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: 274.32

Molecular Weight (Monoisotopic): 274.1317

AlogP: 2.18

#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: 2.07

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

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