1-[2-(allylthio)-6-chlorobenzothiazol-5-yl]-3-methyl-4-difluoromethyl-1H-1,2,4-triazol-5(4H)-one

ID: ALA2286222

Chembl Id: CHEMBL2286222

PubChem CID: 71660352

Max Phase: Preclinical

Molecular Formula: C14H11ClF2N4OS2

Molecular Weight: 388.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1

Standard InChI:  InChI=1S/C14H11ClF2N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h3,5-6,12H,1,4H2,2H3

Standard InChI Key:  ONKOIPMBWOELBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286222

   2-(6-Chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

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: 388.85

Molecular Weight (Monoisotopic): 388.0031

AlogP: 4.28

#Rotatable Bonds: 5

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.59

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: -2.06

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