2-([1,4]dioxan-2-ylmethoxy)-9-(3-phenylamino-prop-1-ynyl)-6,7-dihydro-pyrimido[6,1-a]isoquinolin-4-one

ID: ALA3715656

Chembl Id: CHEMBL3715656

PubChem CID: 71616529

Max Phase: Preclinical

Molecular Formula: C26H25N3O4

Molecular Weight: 443.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2

Standard InChI:  InChI=1S/C26H25N3O4/c30-26-28-25(33-18-22-17-31-13-14-32-22)16-24-23-9-8-19(15-20(23)10-12-29(24)26)5-4-11-27-21-6-2-1-3-7-21/h1-3,6-9,15-16,22,27H,10-14,17-18H2

Standard InChI Key:  YHSONAVIPVCZDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715656

   9-(3-Anilinoprop-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.50

Molecular Weight (Monoisotopic): 443.1845

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 74.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.79

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -0.72

References

1.  (2015)  Dihydropyrimidinoisoquinolinones and pharmaceutical compositions thereof for the treatment of inflammatory disorders, 

2. Chen LH,Zhang Q,Xie X,Nan FJ.  (2020)  Modulation of the G-Protein-Coupled Receptor 84 (GPR84) by Agonists and Antagonists.,  63  (24.0): [PMID:33267584] [10.1021/acs.jmedchem.0c01378]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data