1,1'-(dibenzo[b,d]thiophene-2,7-diyl)bis(4-(piperidin-1-yl)butan-1-one)

ID: ALA3273731

Chembl Id: CHEMBL3273731

PubChem CID: 90678296

Max Phase: Preclinical

Molecular Formula: C30H38N2O2S

Molecular Weight: 490.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCN1CCCCC1)c1ccc2c(c1)sc1ccc(C(=O)CCCN3CCCCC3)cc12

Standard InChI:  InChI=1S/C30H38N2O2S/c33-27(9-7-19-31-15-3-1-4-16-31)23-12-14-29-26(21-23)25-13-11-24(22-30(25)35-29)28(34)10-8-20-32-17-5-2-6-18-32/h11-14,21-22H,1-10,15-20H2

Standard InChI Key:  OYRFMBWRNOFSGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273731

   4-Piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one

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: 490.71

Molecular Weight (Monoisotopic): 490.2654

AlogP: 6.95

#Rotatable Bonds: 10

Polar Surface Area: 40.62

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: 9.02

CX LogP: 5.60

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.82

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