7-(4-Fluorobenzylidene)-3,4-dihydro-3-phenyl-2H-thiazolo[3,2-a][1,3,5]triazin-6(7H)-one

ID: ALA4560888

PubChem CID: 155558439

Max Phase: Preclinical

Molecular Formula: C18H14FN3OS

Molecular Weight: 339.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1/c(=C\c2ccc(F)cc2)sc2n1CN(c1ccccc1)CN=2

Standard InChI:  InChI=1S/C18H14FN3OS/c19-14-8-6-13(7-9-14)10-16-17(23)22-12-21(11-20-18(22)24-16)15-4-2-1-3-5-15/h1-10H,11-12H2/b16-10+

Standard InChI Key:  QDWSKKPNVWFNJD-MHWRWJLKSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0934  -11.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020  -10.5261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049  -11.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469  -12.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520  -12.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120  -11.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671  -10.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926  -12.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313  -13.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717  -14.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8735  -14.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1320  -13.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5899  -12.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659  -10.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589  -11.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824  -11.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757  -11.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457  -12.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279  -12.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312  -12.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827  -12.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394  -12.9429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  1 23  2  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4560888

   ---

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: 339.40

Molecular Weight (Monoisotopic): 339.0842

AlogP: 1.93

#Rotatable Bonds: 2

Polar Surface Area: 37.60

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.38

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.75

References

1. Hassan GS, Georgey HH, Mohammed EZ, Omar FA..  (2019)  Anti-hepatitis-C virus activity and QSAR study of certain thiazolidinone and thiazolotriazine derivatives as potential NS5B polymerase inhibitors.,  184  [PMID:31604164] [10.1016/j.ejmech.2019.111747]

Source

Source(1):

• Scientific Literature