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

ID: ALA2285679

Chembl Id: CHEMBL2285679

PubChem CID: 71660384

Max Phase: Preclinical

Molecular Formula: C14H11ClF2N4O3S2

Molecular Weight: 420.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2cc3nc(SC(C)C(=O)O)sc3cc2Cl)c(=O)n1C(F)F

Standard InChI:  InChI=1S/C14H11ClF2N4O3S2/c1-5(11(22)23)25-13-18-8-4-9(7(15)3-10(8)26-13)21-14(24)20(12(16)17)6(2)19-21/h3-5,12H,1-2H3,(H,22,23)

Standard InChI Key:  FQIBFLUWSZLXPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2285679

   2-[[6-Chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]propanoic 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: 420.85

Molecular Weight (Monoisotopic): 419.9929

AlogP: 3.57

#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: 3.75

CX Basic pKa: 0.53

CX LogP: 4.26

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.91

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