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

ID: ALA3604431

PubChem CID: 122185702

Max Phase: Preclinical

Molecular Formula: C27H41N5O2S

Molecular Weight: 499.73

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H41N5O2S/c1-29-16-18-30(19-17-29)13-3-2-8-26-25-7-5-15-31-14-4-6-23(27(25)31)21-32(26)35(33,34)24-11-9-22(20-28)10-12-24/h9-12,23,25-27H,2-8,13-19,21H2,1H3/t23-,25+,26+,27-/m0/s1

Standard InChI Key:  WKVDXIPYIOPDQF-CRJMXQGDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3604431

   ---

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: 499.73

Molecular Weight (Monoisotopic): 499.2981

AlogP: 2.84

#Rotatable Bonds: 7

Polar Surface Area: 70.89

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.03

CX LogP: 2.76

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -0.59

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