ID: ALA3975024

Max Phase: Preclinical

Molecular Formula: C21H16O5

Molecular Weight: 348.35

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(CCCOc1c2ccoc2cc2oc(=O)ccc12)c1ccccc1

Standard InChI:  InChI=1S/C21H16O5/c22-17(14-5-2-1-3-6-14)7-4-11-25-21-15-8-9-20(23)26-19(15)13-18-16(21)10-12-24-18/h1-3,5-6,8-10,12-13H,4,7,11H2

Standard InChI Key:  NZPNFAMQGOTWDQ-UHFFFAOYSA-N

Associated Targets(Human)

Voltage-gated potassium channel subunit Kv1.3 1067 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 348.35Molecular Weight (Monoisotopic): 348.0998AlogP: 4.58#Rotatable Bonds: 6
Polar Surface Area: 69.65Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.54CX LogD: 3.54
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.29Np Likeness Score: 0.41

References

1.  (2006)  5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, 

Source