(3,4-dimethoxy-5-(methylselanyl)phenyl)(1H-indol-4-yl)methanone

ID: ALA5290947

Max Phase: Preclinical

Molecular Formula: C18H17NO3Se

Molecular Weight: 374.30

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2cccc3[nH]ccc23)cc([Se]C)c1OC

Standard InChI:  InChI=1S/C18H17NO3Se/c1-21-15-9-11(10-16(23-3)18(15)22-2)17(20)13-5-4-6-14-12(13)7-8-19-14/h4-10,19H,1-3H3

Standard InChI Key:  YBXBVVUSBWZOLM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.7252    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -1.4696    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.3003   -1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -0.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    0.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
 11 15  1  0
 16 15  1  0
 17 16  2  0
 10 17  1  0
  3 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5290947

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.30

Molecular Weight (Monoisotopic): 375.0374

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

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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. Hong Y, Zhu YY, He Q, Gu SX..  (2021)  Indole derivatives as tubulin polymerization inhibitors for the development of promising anticancer agents.,  55  [PMID:34995858] [10.1016/j.bmc.2021.116597]

Source

Source(1):

• Scientific Literature