3,3'-(dibenzo[b,d]furan-2,8-diylbis(oxy))bis(N,N-diethylpropan-1-amine)

ID: ALA3273706

Chembl Id: CHEMBL3273706

Cas Number: 57848-60-9

PubChem CID: 12331748

Max Phase: Preclinical

Molecular Formula: C26H38N2O3

Molecular Weight: 426.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCOc1ccc2oc3ccc(OCCCN(CC)CC)cc3c2c1

Standard InChI:  InChI=1S/C26H38N2O3/c1-5-27(6-2)15-9-17-29-21-11-13-25-23(19-21)24-20-22(12-14-26(24)31-25)30-18-10-16-28(7-3)8-4/h11-14,19-20H,5-10,15-18H2,1-4H3

Standard InChI Key:  XSZUTUPBPUKMKI-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Encephalomyocarditis virus (292 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

Calculated Properties

Molecular Weight: 426.60Molecular Weight (Monoisotopic): 426.2882AlogP: 5.81#Rotatable Bonds: 14
Polar Surface Area: 38.08Molecular Species: BASEHBA: 5HBD: 0
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.11CX LogP: 4.42CX LogD: -0.33
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.30Np Likeness Score: -0.49

References

1. Albrecht WL, Fleming RW, Horgan SW, Mayer GD..  (1977)  Bis-basic-substituted polycyclic aromatic compounds. A new class of antiviral agents. 8. Bis-basic derivatives of carbazole, dibenzofuran, and dibenzothiophene.,  20  (3): [PMID:191610] [10.1021/jm00213a011]

Source