3-Selenocyanatopropyl 2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate

ID: ALA4875617

PubChem CID: 164626525

Max Phase: Preclinical

Molecular Formula: C21H26N2O3Se

Molecular Weight: 433.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)OCCC[Se]C#N)OCC3

Standard InChI:  InChI=1S/C21H26N2O3Se/c1-3-15-7-5-8-16-17-9-11-26-21(4-2,20(17)23-19(15)16)13-18(24)25-10-6-12-27-14-22/h5,7-8,23H,3-4,6,9-13H2,1-2H3

Standard InChI Key:  ZNNJSDKTICYYLQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.6699  -14.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3798  -15.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3787  -14.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6949  -15.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7353  -16.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4617  -16.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1100  -15.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1502  -16.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8729  -15.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3847  -15.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9352  -16.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3001  -17.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1142  -17.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5621  -16.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947  -15.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6419  -15.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4578  -15.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0916  -13.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8034  -14.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0916  -13.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5153  -13.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2271  -14.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9348  -13.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6466  -14.3669    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   22.3585  -13.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0668  -13.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6688  -13.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
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  7  8  2  0
  8 11  1  0
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 10 11  2  0
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 15 10  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
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 24 25  1  0
 25 26  3  0
  1 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875617

   ---

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: 433.41

Molecular Weight (Monoisotopic): 434.1109

AlogP: ┄

#Rotatable Bonds: ┄

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HBA: ┄

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#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. He X, Nie Y, Zhong M, Li S, Li X, Guo Y, Liu Z, Gao Y, Ding F, Wen D, Zhang Y..  (2021)  New organoselenides (NSAIDs-Se derivatives) as potential anticancer agents: Synthesis, biological evaluation and in silico calculations.,  218  [PMID:33799070] [10.1016/j.ejmech.2021.113384]

Source

Source(1):

• Scientific Literature