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

ID: ALA3604435

PubChem CID: 122185706

Max Phase: Preclinical

Molecular Formula: C28H44N4O3S

Molecular Weight: 516.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C28H44N4O3S/c1-22(33)23-10-12-25(13-11-23)36(34,35)32-21-24-7-5-15-31-16-6-8-26(28(24)31)27(32)9-3-4-14-30-19-17-29(2)18-20-30/h10-13,24,26-28H,3-9,14-21H2,1-2H3/t24-,26+,27+,28-/m0/s1

Standard InChI Key:  SLTMIZZSTHKWGT-VWEWBFCZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3604435

   ---

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: 516.75

Molecular Weight (Monoisotopic): 516.3134

AlogP: 3.17

#Rotatable Bonds: 8

Polar Surface Area: 64.17

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.02

CX LogP: 2.46

CX LogD: -0.13

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.37

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