3-Selenocyanatopropyl (Z)-2-(5-fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetate

ID: ALA4877221

PubChem CID: 164626839

Max Phase: Preclinical

Molecular Formula: C24H22FNO3SSe

Molecular Weight: 502.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(CC(=O)OCCC[Se]C#N)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1

Standard InChI:  InChI=1S/C24H22FNO3SSe/c1-16-21(12-17-4-7-19(8-5-17)30(2)28)20-9-6-18(25)13-23(20)22(16)14-24(27)29-10-3-11-31-15-26/h4-9,12-13H,3,10-11,14H2,1-2H3/b21-12-

Standard InChI Key:  CILZWXGHDMSOMJ-MTJSOVHGSA-N

Molfile:  

 
     RDKit          2D

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   15.0932  -22.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045  -23.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3777  -23.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5200  -22.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2354  -23.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9508  -22.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663  -23.0890    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   19.3818  -22.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0937  -22.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118  -24.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3424  -25.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1497  -25.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4017  -24.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8517  -24.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258  -24.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2045  -24.6703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301  -27.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638  -28.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4851  -28.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9716  -27.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6353  -26.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188  -28.8701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3357  -29.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356  -28.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0
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 18 23  1  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
M  CHG  2  29   1  31  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4877221

   ---

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: 502.47

Molecular Weight (Monoisotopic): 503.0470

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

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