1-[2-(allylthio)-6-fluorobenzothiazol-5-yl]-3-methyl-4-difluoromethyl-1H-1,2,4-triazol-5(4H)-one

ID: ALA2286231

Chembl Id: CHEMBL2286231

PubChem CID: 71660293

Max Phase: Preclinical

Molecular Formula: C14H11F3N4OS2

Molecular Weight: 372.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1

Standard InChI:  InChI=1S/C14H11F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h3,5-6,12H,1,4H2,2H3

Standard InChI Key:  QXXUMGXJBXOWIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286231

   4-(Difluoromethyl)-2-(6-fluoro-2-prop-2-enylsulfanyl-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: 372.40

Molecular Weight (Monoisotopic): 372.0326

AlogP: 3.76

#Rotatable Bonds: 5

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: 0.77

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -2.11

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