(R)-2-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-methylbenzo[d][1,2]selenazol-3(2H)-one

ID: ALA4869678

PubChem CID: 164625192

Max Phase: Preclinical

Molecular Formula: C19H19FN4O3SSe

Molecular Weight: 481.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2[se]n(-c3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)c(=O)c2c1

Standard InChI:  InChI=1S/C19H19FN4O3SSe/c1-11-4-7-16-13(8-11)17(25)24(29-16)12-5-6-15(20)14(9-12)19(2)10-28(26,27)23(3)18(21)22-19/h4-9H,10H2,1-3H3,(H2,21,22)/t19-/m0/s1

Standard InChI Key:  CNELTRNPNAPUQD-IBGZPJMESA-N

Molfile:  

 
     RDKit          2D

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   37.9953   -2.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2895   -2.6621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.9998   -3.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9445   -4.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9434   -5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6514   -5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6497   -3.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3583   -4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3585   -5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1415   -5.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6252   -4.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1411   -4.1208    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   33.3942   -6.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4392   -4.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8474   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6638   -5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0730   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6598   -4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8447   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8902   -4.7844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.0670   -3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8852   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8831   -1.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0650   -1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6547   -2.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6415   -3.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6560   -1.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2916   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2354   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 10 13  2  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
 11 14  1  0
 17 20  1  0
 21 22  1  0
 21 25  1  0
 22  2  1  0
  2 23  1  0
 23 24  1  0
 24 25  2  0
 18 21  1  0
 21 26  1  6
 24 27  1  0
 23 28  1  0
  5 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869678

   ---

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: 481.41

Molecular Weight (Monoisotopic): 482.0327

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. Qu L, Ji L, Wang C, Luo H, Li S, Peng W, Yin F, Lu D, Liu X, Kong L, Wang X..  (2021)  Synthesis and evaluation of multi-target-directed ligands with BACE-1 inhibitory and Nrf2 agonist activities as potential agents against Alzheimer's disease.,  219  [PMID:33862517] [10.1016/j.ejmech.2021.113441]

Source

Source(1):

• Scientific Literature