1,1'-(dibenzo[b,d]thiophene-2,8-diyl)bis(2-(dimethylamino)ethanone)dihydrochloride

ID: ALA3273729

Chembl Id: CHEMBL3273729

Cas Number: 35556-06-0

PubChem CID: 45157741

Max Phase: Preclinical

Molecular Formula: C20H23ClN2O2S

Molecular Weight: 354.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CC(=O)c1ccc2sc3ccc(C(=O)CN(C)C)cc3c2c1.Cl

Standard InChI:  InChI=1S/C20H22N2O2S.ClH/c1-21(2)11-17(23)13-5-7-19-15(9-13)16-10-14(6-8-20(16)25-19)18(24)12-22(3)4;/h5-10H,11-12H2,1-4H3;1H

Standard InChI Key:  IWMJIKPVYIHDIB-UHFFFAOYSA-N

Associated Targets(non-human)

Encephalomyocarditis virus (292 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human alphaherpesvirus 1 (11089 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Semliki Forest virus (705 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vaccinia virus (4609 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Venezuelan equine encephalitis virus (381 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: 354.48Molecular Weight (Monoisotopic): 354.1402AlogP: 3.54#Rotatable Bonds: 6
Polar Surface Area: 40.62Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 6.09CX LogP: 2.84CX LogD: 2.82
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.63Np Likeness Score: -0.78

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