2,2'-(dibenzo[b,d]thiophene-2,8-diylbis(oxy))bis(N,N-diethylethanamine)difumarate

ID: ALA3273723

Chembl Id: CHEMBL3273723

PubChem CID: 90678290

Max Phase: Preclinical

Molecular Formula: C28H38N2O6S

Molecular Weight: 414.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1ccc2sc3ccc(OCCN(CC)CC)cc3c2c1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C24H34N2O2S.C4H4O4/c1-5-25(6-2)13-15-27-19-9-11-23-21(17-19)22-18-20(10-12-24(22)29-23)28-16-14-26(7-3)8-4;5-3(6)1-2-4(7)8/h9-12,17-18H,5-8,13-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  QWRVTULOWRIAJD-WLHGVMLRSA-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: 5.50

#Rotatable Bonds: 12

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: 9.62

CX LogP: 5.09

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.94

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