6-(2-(4-(2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)piperazin-1-yl)ethyl)-3-(4-fluorophenyl)-2-thioxo-2,3-dihydrothiazolo[4,5-d]pyrimidin-7(6H)-one

ID: ALA4872093

PubChem CID: 164624330

Max Phase: Preclinical

Molecular Formula: C28H27F3N8O2S2

Molecular Weight: 628.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2sc(=S)n(-c3ccc(F)cc3)c2ncn1CCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1

Standard InChI:  InChI=1S/C28H27F3N8O2S2/c29-19-1-4-21(5-2-19)39-25-24(43-27(39)42)26(40)37(18-33-25)12-11-35-7-9-36(10-8-35)14-28(41,15-38-17-32-16-34-38)22-6-3-20(30)13-23(22)31/h1-6,13,16-18,41H,7-12,14-15H2

Standard InChI Key:  VJPXCZQOUWSORV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872093

   ---

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: 628.71

Molecular Weight (Monoisotopic): 628.1650

AlogP: 3.19

#Rotatable Bonds: 9

Polar Surface Area: 97.24

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.85

CX Basic pKa: 6.83

CX LogP: 3.41

CX LogD: 3.31

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -1.46

References

1. Blokhina SV, Sharapova AV, Ol'khovich MV, Doroshenko IA, Levshin IB, Perlovich GL..  (2021)  Synthesis and antifungal activity of new hybrids thiazolo[4,5-d]pyrimidines with (1H-1,2,4)triazole.,  40  [PMID:33713781] [10.1016/j.bmcl.2021.127944]

Source

Source(1):

• Scientific Literature