4-(4-chlorophenyl)-2-(2-(dihydro-2H-thiopyran-4(3H)-ylidene)hydrazinyl)-1,3-selenazole

ID: ALA5280573

Max Phase: Preclinical

Molecular Formula: C14H14ClN3SSe

Molecular Weight: 370.77

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2c[se]c(NN=C3CCSCC3)n2)cc1

Standard InChI:  InChI=1S/C14H14ClN3SSe/c15-11-3-1-10(2-4-11)13-9-20-14(16-13)18-17-12-5-7-19-8-6-12/h1-4,9H,5-8H2,(H,16,18)

Standard InChI Key:  GYUJAXOEWGWUSV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.0033   -1.1879    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    0.3358   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    0.0817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -1.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -2.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    2.9380    0.0000 Cl  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  1  1  0
  6  4  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  6 11  1  0
 11 10  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 14 19  1  0
  9 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280573

   ---

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: 370.77

Molecular Weight (Monoisotopic): 370.9762

AlogP: ┄

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HBA: ┄

HBD: ┄

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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. Chuai H, Zhang SQ, Bai H, Li J, Wang Y, Sun J, Wen E, Zhang J, Xin M..  (2021)  Small molecule selenium-containing compounds: Recent development and therapeutic applications.,  223  [PMID:34217061] [10.1016/j.ejmech.2021.113621]

Source

Source(1):

• Scientific Literature