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

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

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: 354.48

Molecular Weight (Monoisotopic): 354.1402

AlogP: 3.54

#Rotatable Bonds: 6

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.09

CX LogP: 2.84

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np 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

Source(1):

• Scientific Literature