4-(4-methoxyphenylselanyl)butyl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

ID: ALA4638422

PubChem CID: 156011403

Max Phase: Preclinical

Molecular Formula: C21H30N2O4SSe

Molecular Weight: 485.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([Se]CCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1

Standard InChI:  InChI=1S/C21H30N2O4SSe/c1-26-15-8-10-16(11-9-15)29-13-5-4-12-27-19(24)7-3-2-6-18-20-17(14-28-18)22-21(25)23-20/h8-11,17-18,20H,2-7,12-14H2,1H3,(H2,22,23,25)/t17-,18-,20-/m0/s1

Standard InChI Key:  CTFQNQLDSBPLJZ-BJLQDIEVSA-N

Molfile:  

 
     RDKit          2D

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    6.2464   -7.4109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200   -6.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -6.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239   -4.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3305   -6.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -7.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459   -6.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4538   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -6.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543   -8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692   -7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767   -6.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2847   -7.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9922   -6.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001   -7.3510    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   15.4076   -6.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1147   -7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8217   -6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8217   -6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1088   -5.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4047   -6.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5287   -5.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2371   -6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  7 12  1  6
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 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4638422

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 485.51

Molecular Weight (Monoisotopic): 486.1091

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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Np Likeness Score: ┄

References

1. Leitemberger A, Sonego MS, Garcia FD, Dos Santos ACF, Piccoli BC, da Silva FD, Oliveira CS, Seixas FK, Dornelles L, Rocha JBT, Nogara PA, Schachtschneider KM, Collares T, Rodrigues OED..  (2020)  Synthesis and biological evaluation of new antioxidant and antiproliferative chalcogenobiotin derivatives for bladder carcinoma treatment.,  28  (9): [PMID:32205047] [10.1016/j.bmc.2020.115423]

Source

Source(1):

• Scientific Literature