3-Selenocyanatopropyl 2-((2,3-dimethylphenyl)amino)benzoate

ID: ALA4876486

PubChem CID: 164627992

Max Phase: Preclinical

Molecular Formula: C21H24N2O2Se

Molecular Weight: 415.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2ccccc2C(C)C(=O)OCCC[Se]C#N)c1C

Standard InChI:  InChI=1S/C21H24N2O2Se/c1-15-8-6-11-19(16(15)2)23-20-10-5-4-9-18(20)17(3)21(24)25-12-7-13-26-14-22/h4-6,8-11,17,23H,7,12-13H2,1-3H3

Standard InChI Key:  QGEDCPPEMCEWER-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.4916  -18.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993  -18.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071  -18.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993  -17.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839  -18.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889  -17.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820  -17.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733  -17.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759  -18.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834  -18.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916  -19.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148  -18.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225  -18.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302  -18.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379  -18.9316    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    8.4456  -18.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498  -18.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979  -17.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005  -16.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111  -16.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141  -15.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071  -14.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957  -15.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963  -16.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165  -16.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233  -14.8555    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  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 20 25  1  0
 21 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876486

   ---

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: 415.40

Molecular Weight (Monoisotopic): 416.1003

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

Aromatic Rings: ┄

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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