ID: ALA5201961

Max Phase: Preclinical

Molecular Formula: C34H30F2N4O4

Molecular Weight: 596.63

Associated Items:

Representations

Canonical SMILES:  O=C(Nc1cccc(-c2ccn(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1)c1ccccc1

Standard InChI:  InChI=1S/C34H30F2N4O4/c35-34(36)44-31-12-11-27(21-32(31)43-22-24-9-10-24)30(19-23-13-16-39(42)17-14-23)40-18-15-29(38-40)26-7-4-8-28(20-26)37-33(41)25-5-2-1-3-6-25/h1-8,11-18,20-21,24,30,34H,9-10,19,22H2,(H,37,41)

Standard InChI Key:  HEGXYQLDVWSIOY-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: 596.63Molecular Weight (Monoisotopic): 596.2235AlogP: 6.66#Rotatable Bonds: 12
Polar Surface Area: 92.32Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 1.99CX LogP: 6.24CX LogD: 6.24
Aromatic Rings: 5Heavy Atoms: 44QED Weighted: 0.13Np Likeness Score: -1.49

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