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

ID: ALA2286235

Chembl Id: CHEMBL2286235

PubChem CID: 71660351

Max Phase: Preclinical

Molecular Formula: C13H9F3N4O3S2

Molecular Weight: 390.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H9F3N4O3S2/c1-5-18-20(12(21)19(5)10(15)16)8-4-7-9(3-6(8)14)24-11(17-7)25-13(22)23-2/h3-4,10H,1-2H3

Standard InChI Key:  VSHQJYJNLVGTBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286235

   Methyl [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: 390.37

Molecular Weight (Monoisotopic): 390.0068

AlogP: 3.34

#Rotatable Bonds: 3

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: 4.14

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.78

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