2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(3-selenocyanatopropyl)acetamide

ID: ALA4789872

PubChem CID: 134689879

Max Phase: Preclinical

Molecular Formula: C23H22ClN3O3Se

Molecular Weight: 502.86

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H22ClN3O3Se/c1-15-19(13-22(28)26-10-3-11-31-14-25)20-12-18(30-2)8-9-21(20)27(15)23(29)16-4-6-17(24)7-5-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,26,28)

Standard InChI Key:  JGYGIYAIJZULEB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.1817   -4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8935   -3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4699   -3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7622   -4.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0503   -3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3385   -4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0503   -2.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6054   -4.1396    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   36.3172   -3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0313   -3.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6267   -3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7376   -2.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5401   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8759   -4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3287   -3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5284   -3.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2743   -4.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8265   -5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6247   -4.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1518   -2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5707   -5.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7674   -5.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4008   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8849   -1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5839   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2522   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4361   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9511   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2920   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1071   -2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1341   -1.6478    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  3  0
  6 11  1  0
 11 13  2  0
 12 15  1  0
 14 11  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 18 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789872

   ---

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: 502.86

Molecular Weight (Monoisotopic): 503.0515

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

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: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. He X,Zhong M,Li S,Li X,Li Y,Li Z,Gao Y,Ding F,Wen D,Lei Y,Zhang Y.  (2020)  Synthesis and biological evaluation of organoselenium (NSAIDs-SeCN and SeCF) derivatives as potential anticancer agents.,  208  [PMID:32987314] [10.1016/j.ejmech.2020.112864]

Source

Source(1):

• Scientific Literature