1,1'-(dibenzo[b,d]furan-2,8-diyl)bis(4-(4-benzylpiperidin-1-yl)butan-1-one)dihydrochloride

ID: ALA3273714

Chembl Id: CHEMBL3273714

PubChem CID: 90678279

Max Phase: Preclinical

Molecular Formula: C44H51ClN2O3

Molecular Weight: 654.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc2oc3ccc(C(=O)CCCN4CCC(Cc5ccccc5)CC4)cc3c2c1

Standard InChI:  InChI=1S/C44H50N2O3.ClH/c47-41(13-7-23-45-25-19-35(20-26-45)29-33-9-3-1-4-10-33)37-15-17-43-39(31-37)40-32-38(16-18-44(40)49-43)42(48)14-8-24-46-27-21-36(22-28-46)30-34-11-5-2-6-12-34;/h1-6,9-12,15-18,31-32,35-36H,7-8,13-14,19-30H2;1H

Standard InChI Key:  RAZQFEUGYSZTTH-UHFFFAOYSA-N

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: 654.90

Molecular Weight (Monoisotopic): 654.3821

AlogP: 9.42

#Rotatable Bonds: 14

Polar Surface Area: 53.76

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.11

CX LogP: 8.53

CX LogD: 5.69

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.29

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

Source(1):

• Scientific Literature