3-Selenocyanatopropyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate

ID: ALA4876984

PubChem CID: 164626582

Max Phase: Preclinical

Molecular Formula: C23H21ClN2O4Se

Molecular Weight: 503.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)OCCC[Se]C#N)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H21ClN2O4Se/c1-15-19(13-22(27)30-10-3-11-31-14-25)20-12-18(29-2)8-9-21(20)26(15)23(28)16-4-6-17(24)7-5-16/h4-9,12H,3,10-11,13H2,1-2H3

Standard InChI Key:  ZBUQEMLZTHPZKE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.9185   -7.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6297   -8.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9185   -7.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2030   -9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3450   -7.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0604   -8.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7758   -7.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4911   -8.3783    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   36.2065   -7.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9183   -7.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5373   -9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7910  -10.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8743   -9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6154  -10.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1676  -11.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9748  -10.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2267  -10.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6769   -9.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3085  -11.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4876  -11.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6427  -11.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0335   -9.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5896  -10.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1557  -12.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4892  -13.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3105  -13.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7970  -12.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4607  -11.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6457  -14.1622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
 29 30  2  0
 30 23  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876984

   ---

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: 503.84

Molecular Weight (Monoisotopic): 504.0355

AlogP: ┄

#Rotatable Bonds: ┄

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HBA: ┄

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#RO5 Violations: ┄

HBA (Lipinski): ┄

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