4-((5-(4-chlorobenzylthio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one

ID: ALA1762483

Chembl Id: CHEMBL1762483

PubChem CID: 2822337

Max Phase: Preclinical

Molecular Formula: C20H16ClF3N4OS2

Molecular Weight: 484.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H16ClF3N4OS2/c1-27-17(25-26-19(27)31-10-12-2-5-14(21)6-3-12)9-28-15-8-13(20(22,23)24)4-7-16(15)30-11-18(28)29/h2-8H,9-11H2,1H3

Standard InChI Key:  XCSRSXRUZPDJHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1762483

   4-((5-(4-chlorobenzylthio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-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: 484.96

Molecular Weight (Monoisotopic): 484.0406

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.11

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -2.39

References

1. Li AR, Zhang J, Greenberg J, Lee T, Liu J..  (2011)  Discovery of non-glucoside SGLT2 inhibitors.,  21  (8): [PMID:21398124] [10.1016/j.bmcl.2011.02.056]

Source

Source(1):

• Scientific Literature