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

ID: ALA4082513

PubChem CID: 137648850

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N4O6S2

Molecular Weight: 577.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C22H26Cl2N4O6S2/c23-17-1-5-19(6-2-17)35(31,32)25-11-9-21(29)27-13-15-28(16-14-27)22(30)10-12-26-36(33,34)20-7-3-18(24)4-8-20/h1-8,25-26H,9-16H2

Standard InChI Key:  ZNIOZOCIRAYPFY-UHFFFAOYSA-N

Molfile:  

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   17.3219  -10.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.4693   -8.8572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 32 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4082513

   ---

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: 577.51

Molecular Weight (Monoisotopic): 576.0671

AlogP: 1.70

#Rotatable Bonds: 10

Polar Surface Area: 132.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.33

CX Basic pKa: ┄

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.10

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