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

ID: ALA2286232

Chembl Id: CHEMBL2286232

PubChem CID: 71660294

Max Phase: Preclinical

Molecular Formula: C15H15F3N4OS2

Molecular Weight: 388.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1

Standard InChI:  InChI=1S/C15H15F3N4OS2/c1-3-4-5-24-14-19-10-7-11(9(16)6-12(10)25-14)22-15(23)21(13(17)18)8(2)20-22/h6-7,13H,3-5H2,1-2H3

Standard InChI Key:  YTTCDIQBJDTVMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286232

   2-(2-Butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-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: 388.44

Molecular Weight (Monoisotopic): 388.0639

AlogP: 4.38

#Rotatable Bonds: 6

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: 0.80

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -2.17

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