Ethyl 1-{6-bromo-5-[4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl]benzothiazol-2-ylthio}acetate

ID: ALA2286215

Chembl Id: CHEMBL2286215

PubChem CID: 71660385

Max Phase: Preclinical

Molecular Formula: C15H13BrF2N4O3S2

Molecular Weight: 479.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H13BrF2N4O3S2/c1-3-25-12(23)6-26-14-19-9-5-10(8(16)4-11(9)27-14)22-15(24)21(13(17)18)7(2)20-22/h4-5,13H,3,6H2,1-2H3

Standard InChI Key:  KPIODNBWQITZAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286215

   Ethyl 2-[[6-bromo-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-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: 479.33

Molecular Weight (Monoisotopic): 477.9581

AlogP: 3.76

#Rotatable Bonds: 6

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: 0.49

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

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