N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)pyridine-3-sulfonamide

ID: ALA4860713

PubChem CID: 164612515

Max Phase: Preclinical

Molecular Formula: C35H45N3O5S

Molecular Weight: 619.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccc(NS(=O)(=O)c3cccnc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1

Standard InChI:  InChI=1S/C35H45N3O5S/c1-4-7-13-33-34(31-25-28(16-19-32(31)43-33)37-44(40,41)30-12-10-20-36-26-30)35(39)27-14-17-29(18-15-27)42-24-11-23-38(21-8-5-2)22-9-6-3/h10,12,14-20,25-26,37H,4-9,11,13,21-24H2,1-3H3

Standard InChI Key:  SQOSVCYFBAMNPZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4860713

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 619.83

Molecular Weight (Monoisotopic): 619.3080

AlogP: 7.87

#Rotatable Bonds: 19

Polar Surface Area: 101.74

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.05

CX Basic pKa: 9.65

CX LogP: 5.69

CX LogD: 5.57

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: -1.05

References

1. Chen H, Chen X, Sun P, Wu D, Yue H, Pan J, Li X, Zhang C, Wu X, Hua L, Hu W, Yang Z..  (2021)  Discovery of dronedarone and its analogues as NLRP3 inflammasome inhibitors with potent anti-inflammation activity.,  46  [PMID:34062252] [10.1016/j.bmcl.2021.128160]

Source

Source(1):

• Scientific Literature