12-N-(p-Cyanobenzenesulfonyl)-dimethyl-matrinic butylamine

ID: ALA3604433

PubChem CID: 122185704

Max Phase: Preclinical

Molecular Formula: C24H36N4O2S

Molecular Weight: 444.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C#N)cc1)[C@@H]23

Standard InChI:  InChI=1S/C24H36N4O2S/c1-26(2)14-4-3-9-23-22-8-6-16-27-15-5-7-20(24(22)27)18-28(23)31(29,30)21-12-10-19(17-25)11-13-21/h10-13,20,22-24H,3-9,14-16,18H2,1-2H3/t20-,22+,23+,24-/m0/s1

Standard InChI Key:  JPTILXVTIDGYLM-RBVMOCNTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3604433

   ---

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: 444.65

Molecular Weight (Monoisotopic): 444.2559

AlogP: 3.15

#Rotatable Bonds: 7

Polar Surface Area: 67.65

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 2.91

CX LogD: -0.95

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.41

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