1-[6-fluoro-2-(methylthio)benzothiazol-5-yl]-3-methyl-4-difluoromethyl-1H-1,2,4-triazol-5(4H)-one

ID: ALA2286229

Chembl Id: CHEMBL2286229

PubChem CID: 71660291

Max Phase: Preclinical

Molecular Formula: C12H9F3N4OS2

Molecular Weight: 346.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1

Standard InChI:  InChI=1S/C12H9F3N4OS2/c1-5-17-19(12(20)18(5)10(14)15)8-4-7-9(3-6(8)13)22-11(16-7)21-2/h3-4,10H,1-2H3

Standard InChI Key:  AYHHQWWTDIFPCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286229

   4-(Difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one

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: 346.36

Molecular Weight (Monoisotopic): 346.0170

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.82

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -2.26

References

1. Zuo Y, Yang SG, Luo YP, Tan Y, Hao GF, Wu QY, Xi Z, Yang GF..  (2013)  Design and synthesis of 1-(benzothiazol-5-yl)-1H-1,2,4-triazol-5-ones as protoporphyrinogen oxidase inhibitors.,  21  (11): [PMID:23623257] [10.1016/j.bmc.2013.03.056]

Source

Source(1):

• Scientific Literature