12-N-(p-Methylsulfonylbenzenesulfonyl)-N'-methyl piperazin-1-yl-matrinic butylamine

ID: ALA3604439

PubChem CID: 122185710

Max Phase: Preclinical

Molecular Formula: C27H44N4O4S2

Molecular Weight: 552.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]34)CC1

Standard InChI:  InChI=1S/C27H44N4O4S2/c1-28-17-19-29(20-18-28)14-4-3-9-26-25-8-6-16-30-15-5-7-22(27(25)30)21-31(26)37(34,35)24-12-10-23(11-13-24)36(2,32)33/h10-13,22,25-27H,3-9,14-21H2,1-2H3/t22-,25+,26+,27-/m0/s1

Standard InChI Key:  DKZVZCLTGLJNBN-FDBFMKMFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3604439

   ---

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: 552.81

Molecular Weight (Monoisotopic): 552.2804

AlogP: 2.37

#Rotatable Bonds: 8

Polar Surface Area: 81.24

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.02

CX LogP: 1.74

CX LogD: -0.84

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -0.45

References

1. Wang SG, Kong LY, Li YH, Cheng XY, Su F, Tang S, Bi CW, Jiang JD, Li YH, Song DQ..  (2015)  Structure-activity relationship of N-benzenesulfonyl matrinic acid derivatives as a novel class of coxsackievirus B3 inhibitors.,  25  (17): [PMID:26112440] [10.1016/j.bmcl.2015.06.043]

Source

Source(1):

• Scientific Literature