2-[5-(4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl)-6-fluorobenzothiazol-2-ylthio]acetic acid

ID: ALA2286219

Chembl Id: CHEMBL2286219

PubChem CID: 71660320

Max Phase: Preclinical

Molecular Formula: C13H9F3N4O3S2

Molecular Weight: 390.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2cc3nc(SCC(=O)O)sc3cc2F)c(=O)n1C(F)F

Standard InChI:  InChI=1S/C13H9F3N4O3S2/c1-5-18-20(13(23)19(5)11(15)16)8-3-7-9(2-6(8)14)25-12(17-7)24-4-10(21)22/h2-3,11H,4H2,1H3,(H,21,22)

Standard InChI Key:  FJVZRGNWLSBJRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286219

   2-[[5-[4-(Difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid

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: 2.66

#Rotatable Bonds: 5

Polar Surface Area: 90.01

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.68

CX Basic pKa: 0.73

CX LogP: 3.23

CX LogD: -0.08

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

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