2-(3-chlorophenyl)-5-(2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-1,3,4-selenadiazole

ID: ALA5183120

PubChem CID: 168281261

Max Phase: Preclinical

Molecular Formula: C20H14ClN3Se

Molecular Weight: 410.77

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2c(c1-c1nnc(-c3cccc(Cl)c3)[se]1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C20H14ClN3Se/c1-11-17(16-10-12-5-2-3-8-15(12)18(16)22-11)20-24-23-19(25-20)13-6-4-7-14(21)9-13/h2-9,22H,10H2,1H3

Standard InChI Key:  GQVVGGMAYPKIIP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -3.9807    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -1.5759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    0.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.3530    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    2.3334    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.7415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  1  0
  9  8  2  0
  4  9  1  0
  8 10  1  0
 10 11  2  0
 12 11  1  0
  9 12  1  0
 10 13  1  0
 14 13  2  0
 14 15  1  0
 15 16  2  0
 17 16  1  0
 13 17  1  0
 18 16  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 18 23  1  0
 23 22  2  0
 11 24  1  0
 20 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5183120

   ---

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: 410.77

Molecular Weight (Monoisotopic): 411.0041

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. Zoroddu S, Corona P, Sanna L, Borghi F, Bordoni V, Asproni B, Pinna GA, Bagella L, Murineddu G..  (2022)  Novel 1,3,4-oxadiazole chalcogen analogues: Synthesis and cytotoxic activity.,  238  [PMID:35576700] [10.1016/j.ejmech.2022.114440]

Source

Source(1):

• Scientific Literature