12-N-(p-Cyanobenzenesulfonyl)-morpholin-1-yl-matrinic butylamine

ID: ALA3604432

PubChem CID: 122185703

Max Phase: Preclinical

Molecular Formula: C26H38N4O3S

Molecular Weight: 486.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCOCC2)cc1

Standard InChI:  InChI=1S/C26H38N4O3S/c27-19-21-8-10-23(11-9-21)34(31,32)30-20-22-5-3-13-29-14-4-6-24(26(22)29)25(30)7-1-2-12-28-15-17-33-18-16-28/h8-11,22,24-26H,1-7,12-18,20H2/t22-,24+,25+,26-/m0/s1

Standard InChI Key:  CHOJQYASXPTUJN-CDCCBSOTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3604432

   ---

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: 486.68

Molecular Weight (Monoisotopic): 486.2665

AlogP: 2.92

#Rotatable Bonds: 7

Polar Surface Area: 76.88

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.91

CX LogP: 2.69

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -0.67

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