S-5-[4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl]-6-fluorobenzothiazol-2-yl O-ethyl carbonothioate

ID: ALA2286467

Chembl Id: CHEMBL2286467

PubChem CID: 71660316

Max Phase: Preclinical

Molecular Formula: C14H11F3N4O3S2

Molecular Weight: 404.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1

Standard InChI:  InChI=1S/C14H11F3N4O3S2/c1-3-24-14(23)26-12-18-8-5-9(7(15)4-10(8)25-12)21-13(22)20(11(16)17)6(2)19-21/h4-5,11H,3H2,1-2H3

Standard InChI Key:  PUBIXGGWZWIVEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286467

   Ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate

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: 3.73

#Rotatable Bonds: 4

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:

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.76

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