2-(3-Nitrophenyl)-7-trifluoromethyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one

ID: ALA4279537

Chembl Id: CHEMBL4279537

PubChem CID: 145981673

Max Phase: Preclinical

Molecular Formula: C12H5F3N4O3S

Molecular Weight: 342.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(C(F)(F)F)nc2sc(-c3cccc([N+](=O)[O-])c3)nn12

Standard InChI:  InChI=1S/C12H5F3N4O3S/c13-12(14,15)8-5-9(20)18-11(16-8)23-10(17-18)6-2-1-3-7(4-6)19(21)22/h1-5H

Standard InChI Key:  CCKVZPQKIZJNPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4279537

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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: 342.26

Molecular Weight (Monoisotopic): 342.0034

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 90.40

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -2.47

References

1. Jafari B, Ospanov M, Ejaz SA, Yelibayeva N, Khan SU, Amjad ST, Safarov S, Abilov ZA, Turmukhanova MZ, Kalugin SN, Ehlers P, Lecka J, Sévigny J, Iqbal J, Langer P..  (2018)  2-Substituted 7-trifluoromethyl-thiadiazolopyrimidones as alkaline phosphatase inhibitors. Synthesis, structure activity relationship and molecular docking study.,  144  [PMID:29268128] [10.1016/j.ejmech.2017.11.068]

Source

Source(1):

• Scientific Literature