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

ID: ALA4284091

Chembl Id: CHEMBL4284091

PubChem CID: 145991232

Max Phase: Preclinical

Molecular Formula: C18H10F3N3OS

Molecular Weight: 373.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(C(F)(F)F)nc2sc(-c3cccc(-c4ccccc4)c3)nn12

Standard InChI:  InChI=1S/C18H10F3N3OS/c19-18(20,21)14-10-15(25)24-17(22-14)26-16(23-24)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H

Standard InChI Key:  MSYBPZGNFMYKLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4284091

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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: 373.36

Molecular Weight (Monoisotopic): 373.0497

AlogP: 4.50

#Rotatable Bonds: 2

Polar Surface Area: 47.26

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.80

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