1,1'-(dibenzo[b,d]thiophene-2,7-diyl)bis(4-morpholinobutan-1-one)dihydrochloride

ID: ALA3274099

Chembl Id: CHEMBL3274099

PubChem CID: 90678551

Max Phase: Preclinical

Molecular Formula: C28H35ClN2O4S

Molecular Weight: 494.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(CCCN1CCOCC1)c1ccc2c(c1)sc1ccc(C(=O)CCCN3CCOCC3)cc12

Standard InChI:  InChI=1S/C28H34N2O4S.ClH/c31-25(3-1-9-29-11-15-33-16-12-29)21-6-8-27-24(19-21)23-7-5-22(20-28(23)35-27)26(32)4-2-10-30-13-17-34-18-14-30;/h5-8,19-20H,1-4,9-18H2;1H

Standard InChI Key:  JGKLVHRLZAUYEG-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: 494.66

Molecular Weight (Monoisotopic): 494.2239

AlogP: 4.64

#Rotatable Bonds: 10

Polar Surface Area: 59.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.83

CX LogP: 3.46

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.95

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