ID: ALA4288407

Max Phase: Preclinical

Molecular Formula: C14H10F3N3O3S

Molecular Weight: 357.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)cc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1

Standard InChI:  InChI=1S/C14H10F3N3O3S/c1-22-8-3-7(4-9(5-8)23-2)12-19-20-11(21)6-10(14(15,16)17)18-13(20)24-12/h3-6H,1-2H3

Standard InChI Key:  HZODGRGRVACYLD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 357.31

Molecular Weight (Monoisotopic): 357.0395

AlogP: 2.85

#Rotatable Bonds: 3

Polar Surface Area: 65.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.71

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