1-(5,6-diphenyl-1,2,4-triazin-3-ylthio)-3-(thiazol-2-yl)propan-2-one

ID: ALA459933

Chembl Id: CHEMBL459933

PubChem CID: 25099157

Max Phase: Preclinical

Molecular Formula: C21H16N4OS2

Molecular Weight: 404.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Cc1nccs1

Standard InChI:  InChI=1S/C21H16N4OS2/c26-17(13-18-22-11-12-27-18)14-28-21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-12H,13-14H2

Standard InChI Key:  WFWGXGWFVIRPEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA459933

   1-[(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-(1,3-thiazol-2-yl)propan-2-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: 404.52

Molecular Weight (Monoisotopic): 404.0766

AlogP: 4.57

#Rotatable Bonds: 7

Polar Surface Area: 68.63

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: 2.36

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -1.52

References

1. Cho Y, Ioerger TR, Sacchettini JC..  (2008)  Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening.,  51  (19): [PMID:18778048] [10.1021/jm800328v]

Source

Source(1):

• Scientific Literature