1,1'-(dibenzo[b,d]thiophene-2,8-diyl)bis(4-(4-methylpiperidin-1-yl)butan-1-one)

ID: ALA3274098

Chembl Id: CHEMBL3274098

PubChem CID: 12331785

Max Phase: Preclinical

Molecular Formula: C32H42N2O2S

Molecular Weight: 518.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(CCCC(=O)c2ccc3sc4ccc(C(=O)CCCN5CCC(C)CC5)cc4c3c2)CC1

Standard InChI:  InChI=1S/C32H42N2O2S/c1-23-11-17-33(18-12-23)15-3-5-29(35)25-7-9-31-27(21-25)28-22-26(8-10-32(28)37-31)30(36)6-4-16-34-19-13-24(2)14-20-34/h7-10,21-24H,3-6,11-20H2,1-2H3

Standard InChI Key:  CFPHEJMWDQVRRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3274098

   4-(4-Methylpiperidin-1-yl)-1-[8-[4-(4-methylpiperidin-1-yl)butanoyl]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: 518.77

Molecular Weight (Monoisotopic): 518.2967

AlogP: 7.44

#Rotatable Bonds: 10

Polar Surface Area: 40.62

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.19

CX LogP: 6.17

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.71

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