4-((2,2-Diethoxyethyl)selanyl)aniline

ID: ALA4514533

PubChem CID: 155539334

Max Phase: Preclinical

Molecular Formula: C12H19NO2Se

Molecular Weight: 288.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(C[Se]c1ccc(N)cc1)OCC

Standard InChI:  InChI=1S/C12H19NO2Se/c1-3-14-12(15-4-2)9-16-11-7-5-10(13)6-8-11/h5-8,12H,3-4,9,13H2,1-2H3

Standard InChI Key:  HAXFCOKAZXLICD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7544  -20.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532  -21.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613  -22.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709  -21.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681  -20.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595  -20.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743  -20.3863    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    3.0452  -22.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712  -19.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773  -19.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743  -18.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866  -19.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897  -20.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989  -20.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804  -17.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773  -17.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514533

   ---

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: 288.25

Molecular Weight (Monoisotopic): 289.0581

AlogP: ┄

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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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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Shaaban S, Ashmawy AM, Negm A, Wessjohann LA..  (2019)  Synthesis and biochemical studies of novel organic selenides with increased selectivity for hepatocellular carcinoma and breast adenocarcinoma.,  179  [PMID:31276896] [10.1016/j.ejmech.2019.06.075]

Source

Source(1):

• Scientific Literature