Methyl 2-[5-(4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl)-6-fluoro benzothiazol-2-ylthio]acetate

ID: ALA2286468

Chembl Id: CHEMBL2286468

PubChem CID: 71660317

Max Phase: Preclinical

Molecular Formula: C14H11F3N4O3S2

Molecular Weight: 404.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(23)20(6)12(16)17)9-4-8-10(3-7(9)15)26-13(18-8)25-5-11(22)24-2/h3-4,12H,5H2,1-2H3

Standard InChI Key:  YXXZPFGDJYQUPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286468

   Methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate

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: 404.40

Molecular Weight (Monoisotopic): 404.0225

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 79.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.73

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

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