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

ID: ALA3604437

PubChem CID: 122185708

Max Phase: Preclinical

Molecular Formula: C25H39N3O3S

Molecular Weight: 461.67

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]2CCCCN(C)C)cc1

Standard InChI:  InChI=1S/C25H39N3O3S/c1-19(29)20-11-13-22(14-12-20)32(30,31)28-18-21-8-6-16-27-17-7-9-23(25(21)27)24(28)10-4-5-15-26(2)3/h11-14,21,23-25H,4-10,15-18H2,1-3H3/t21-,23+,24+,25-/m0/s1

Standard InChI Key:  MQYCAQRJZBISJQ-QVQNZMNRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3604437

   ---

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: 461.67

Molecular Weight (Monoisotopic): 461.2712

AlogP: 3.48

#Rotatable Bonds: 8

Polar Surface Area: 60.93

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: 2.61

CX LogD: -1.24

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.17

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