CID 44562182

Inhibitor information

CovInDB Inhibitor
CI000894
Name
CID 44562182
Molecular Formula
C16H16N8OS
Molecular Weight
368.4 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(1,2,4-triazin-3-yl)piperazine-1-carboxamide
InChI
InChI=1S/C16H16N8OS/c25-15(20-14-17-6-7-18-21-14)23-8-10-24(11-9-23)16-19-13(22-26-16)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,17,20,21,25)
InChI Key
PSCPTSADLSBTCT-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1nccnn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

368.4 g/mol

Computed by RDKit

logP

1.24

Computed by ALOGPS

logS

-3.7

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

100.03 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC2205798

Similarity Score: 0.70

ZC1850298

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.