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

ID: ALA4871409

PubChem CID: 164620701

Max Phase: Preclinical

Molecular Formula: C18H15F3N4O3SSe

Molecular Weight: 503.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(N)=N[C@](C)(c2cc(-n3[se]c4cc(F)c(F)cc4c3=O)ccc2F)CS1(=O)=O

Standard InChI:  InChI=1S/C18H15F3N4O3SSe/c1-18(8-29(27,28)24(2)17(22)23-18)11-5-9(3-4-12(11)19)25-16(26)10-6-13(20)14(21)7-15(10)30-25/h3-7H,8H2,1-2H3,(H2,22,23)/t18-/m0/s1

Standard InChI Key:  DDJYZAZIJJNTEU-SFHVURJKSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   39.3218   -8.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6092   -9.1544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.3263   -9.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2034  -10.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2023  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9171  -12.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9153  -10.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6308  -10.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6310  -11.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4215  -11.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9098  -11.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4211  -10.6271    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   34.6766  -12.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7316  -11.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1437  -12.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9679  -12.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3811  -11.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9639  -10.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1410  -10.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2061  -11.2970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.3750   -9.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2010   -9.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1989   -8.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3729   -8.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9587   -9.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9550  -10.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9601   -7.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6113   -7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4889  -10.4754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4875  -12.1270    0.0000 F   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
  4 29  1  0
  5 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871409

   ---

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: 503.36

Molecular Weight (Monoisotopic): 503.9982

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