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

ID: ALA4874536

PubChem CID: 164626478

Max Phase: Preclinical

Molecular Formula: C18H16F2N4O3SSe

Molecular Weight: 485.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(N)=N[C@](C)(c2cc(-n3[se]c4cc(F)ccc4c3=O)ccc2F)CS1(=O)=O

Standard InChI:  InChI=1S/C18H16F2N4O3SSe/c1-18(9-28(26,27)23(2)17(21)22-18)13-8-11(4-6-14(13)20)24-16(25)12-5-3-10(19)7-15(12)29-24/h3-8H,9H2,1-2H3,(H2,21,22)/t18-/m0/s1

Standard InChI Key:  AADNZYVDYKLQBN-SFHVURJKSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   18.0360   -9.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3302   -9.8476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0405  -10.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853  -11.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9841  -12.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6922  -12.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904  -11.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3990  -11.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3992  -12.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1822  -12.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6659  -11.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1818  -11.3063    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   13.4350  -13.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4799  -11.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8881  -12.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046  -12.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1137  -11.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7005  -11.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854  -11.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9309  -11.9699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1078  -10.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259  -10.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9238   -9.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1057   -9.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6954   -9.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6823  -11.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -8.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3323   -8.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2775  -11.1560    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
M  END

Alternative Forms

1. Parent:

   

   ALA4874536

   ---

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: 485.37

Molecular Weight (Monoisotopic): 486.0076

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