N,N'-(3,3'-(Piperazine-1,4-diyl)bis(3-oxopropane-3,1-diyl))bis(4-methoxybenzene-sulfonamide)

ID: ALA4105631

PubChem CID: 137658349

Max Phase: Preclinical

Molecular Formula: C24H32N4O8S2

Molecular Weight: 568.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(OC)cc3)CC2)cc1

Standard InChI:  InChI=1S/C24H32N4O8S2/c1-35-19-3-7-21(8-4-19)37(31,32)25-13-11-23(29)27-15-17-28(18-16-27)24(30)12-14-26-38(33,34)22-9-5-20(36-2)6-10-22/h3-10,25-26H,11-18H2,1-2H3

Standard InChI Key:  BMBZBKZHSKZMLW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4105631

   ---

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: 568.67

Molecular Weight (Monoisotopic): 568.1662

AlogP: 0.41

#Rotatable Bonds: 12

Polar Surface Area: 151.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.15

CX Basic pKa: ┄

CX LogP: -0.34

CX LogD: -0.34

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.90

References

1. Bassetto M, Leyssen P, Neyts J, Yerukhimovich MM, Frick DN, Courtney-Smith M, Brancale A..  (2017)  In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase.,  125  [PMID:27810598] [10.1016/j.ejmech.2016.10.043]

Source

Source(1):

• Scientific Literature