3,3'-(dibenzo[b,d]thiophene-2,8-diylbis(oxy))bis(N,N,2-trimethylpropan-1-amine)dihydrochloride

ID: ALA3273728

Chembl Id: CHEMBL3273728

PubChem CID: 90678294

Max Phase: Preclinical

Molecular Formula: C24H35ClN2O2S

Molecular Weight: 414.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(COc1ccc2sc3ccc(OCC(C)CN(C)C)cc3c2c1)CN(C)C.Cl

Standard InChI:  InChI=1S/C24H34N2O2S.ClH/c1-17(13-25(3)4)15-27-19-7-9-23-21(11-19)22-12-20(8-10-24(22)29-23)28-16-18(2)14-26(5)6;/h7-12,17-18H,13-16H2,1-6H3;1H

Standard InChI Key:  JVHGFYMTZPWIIU-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: 414.62

Molecular Weight (Monoisotopic): 414.2341

AlogP: 5.21

#Rotatable Bonds: 10

Polar Surface Area: 24.94

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.80

CX LogP: 4.75

CX LogD: 0.58

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.69

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