3-Selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate

ID: ALA4865210

PubChem CID: 164622703

Max Phase: Preclinical

Molecular Formula: C18H19NO3Se

Molecular Weight: 376.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(C(C)C(=O)OCCC[Se]C#N)ccc2c1

Standard InChI:  InChI=1S/C18H19NO3Se/c1-13(18(20)22-8-3-9-23-12-19)14-4-5-16-11-17(21-2)7-6-15(16)10-14/h4-7,10-11,13H,3,8-9H2,1-2H3

Standard InChI Key:  TXQLBEQQLYHHKF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   30.7272  -17.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4391  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1509  -17.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4391  -16.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0154  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0203  -16.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3093  -16.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3107  -17.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7272  -18.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8627  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5746  -17.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2823  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9941  -17.7347    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   35.7059  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4143  -16.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6032  -17.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6021  -16.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8885  -16.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1756  -16.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1807  -17.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8949  -17.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4661  -16.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4625  -15.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  2  0
  6  7  1  0
  7 17  2  0
 16  8  2  0
  8  5  1  0
  1  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4865210

   ---

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: 376.31

Molecular Weight (Monoisotopic): 377.0530

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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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