ID: ALA5191901

Max Phase: Preclinical

Molecular Formula: C25H25ClN4O4

Molecular Weight: 480.95

Associated Items:

Representations

Canonical SMILES:  O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(COc2cccc(Cl)c2)o1

Standard InChI:  InChI=1S/C25H25ClN4O4/c26-18-4-3-5-19(16-18)33-17-20-8-9-23(34-20)24(31)28-25-27-21-6-1-2-7-22(21)30(25)11-10-29-12-14-32-15-13-29/h1-9,16H,10-15,17H2,(H,27,28,31)

Standard InChI Key:  MUIZPZRGJFFIQB-UHFFFAOYSA-N

Associated Targets(Human)

P2X purinoceptor 3 1991 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 480.95Molecular Weight (Monoisotopic): 480.1564AlogP: 4.45#Rotatable Bonds: 8
Polar Surface Area: 81.76Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.13CX Basic pKa: 6.64CX LogP: 4.21CX LogD: 4.14
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.40Np Likeness Score: -2.04

References

1. Kang KM, Lee I, Nam H, Kim YC..  (2022)  AI-based prediction of new binding site and virtual screening for the discovery of novel P2X3 receptor antagonists.,  240  [PMID:35849939] [10.1016/j.ejmech.2022.114556]

Source