5-(benzylthio)-2-phenyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7(6H)-one

ID: ALA3884766

Chembl Id: CHEMBL3884766

PubChem CID: 137287445

Max Phase: Preclinical

Molecular Formula: C17H13N5OS

Molecular Weight: 335.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(SCc2ccccc2)nc2nc(-c3ccccc3)nn12

Standard InChI:  InChI=1S/C17H13N5OS/c23-17-20-16(24-11-12-7-3-1-4-8-12)19-15-18-14(21-22(15)17)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19,20,21,23)

Standard InChI Key:  ZLZGIHKVJGNEBY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3884766

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.39

Molecular Weight (Monoisotopic): 335.0841

AlogP: 2.77

#Rotatable Bonds: 4

Polar Surface Area: 75.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.59

CX Basic pKa: ┄

CX LogP: 5.46

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.85

References

1. Bera H, Chigurupati S..  (2016)  Recent discovery of non-nucleobase thymidine phosphorylase inhibitors targeting cancer.,  124  [PMID:27783978] [10.1016/j.ejmech.2016.10.032]

Source

Source(1):

• Scientific Literature