12-N-(m-Trifluoromethylbenzenesulfonyl)-N'-methyl piperazin-1-yl-matrinic butylamine

ID: ALA3604434

PubChem CID: 122185705

Max Phase: Preclinical

Molecular Formula: C27H41F3N4O2S

Molecular Weight: 542.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H]34)CC1

Standard InChI:  InChI=1S/C27H41F3N4O2S/c1-31-15-17-32(18-16-31)12-3-2-11-25-24-10-6-14-33-13-5-7-21(26(24)33)20-34(25)37(35,36)23-9-4-8-22(19-23)27(28,29)30/h4,8-9,19,21,24-26H,2-3,5-7,10-18,20H2,1H3/t21-,24+,25+,26-/m0/s1

Standard InChI Key:  FLVBKGLENIPNOK-WSZJRCBQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3604434

   ---

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: 542.71

Molecular Weight (Monoisotopic): 542.2902

AlogP: 3.99

#Rotatable Bonds: 7

Polar Surface Area: 47.10

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.03

CX LogP: 3.78

CX LogD: 1.18

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -0.65

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