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

ID: ALA4873309

PubChem CID: 164623588

Max Phase: Preclinical

Molecular Formula: C19H19FN4O4SSe

Molecular Weight: 497.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(=O)n(-c3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)[se]c2c1

Standard InChI:  InChI=1S/C19H19FN4O4SSe/c1-19(10-29(26,27)23(2)18(21)22-19)14-8-11(4-7-15(14)20)24-17(25)13-6-5-12(28-3)9-16(13)30-24/h4-9H,10H2,1-3H3,(H2,21,22)/t19-/m0/s1

Standard InChI Key:  SMMAPEIYNSWFNT-IBGZPJMESA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   38.6204  -16.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9078  -17.3873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.6249  -17.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5024  -19.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5012  -19.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2160  -20.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2142  -18.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9296  -19.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9298  -19.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7203  -20.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2086  -19.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7199  -18.8600    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   33.9754  -20.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0303  -19.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4424  -20.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2666  -20.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6797  -19.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2626  -18.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4397  -18.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5047  -19.5298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.6738  -18.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4997  -18.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4976  -16.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6717  -16.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2574  -17.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2538  -18.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2588  -15.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9100  -15.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7878  -18.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7876  -17.8833    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
  4 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873309

   ---

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: 497.41

Molecular Weight (Monoisotopic): 498.0276

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