N-(5-methyl-2-pyridyl)-4-[[4-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]benzamide

Inhibitor information

CovInDB Inhibitor
CI006196
Name
N-(5-methyl-2-pyridyl)-4-[[4-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]benzamide
Molecular Formula
C25H22N8O2
Molecular Weight
466.1865719 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-(5-methyl-2-pyridyl)-4-[[4-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]benzamide
InChI
InChI=1S/C25H22N8O2/c1-3-22(34)29-19-5-4-6-20(13-19)31-25-28-15-27-24(33-25)30-18-10-8-17(9-11-18)23(35)32-21-12-7-16(2)14-26-21/h3-15H,1H2,2H3,(H,29,34)(H,26,32,35)(H2,27,28,30,31,33)
InChI Key
VTWQWQORGQVUGN-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)Nc4ccc(C)cn4)cc3)n2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

466.1865719 g/mol

Computed by RDKit

logP

4.506

Computed by ALOGPS

logS

-6.292

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

133.82 Å2

Computed by RDKit



3D Structure



targets

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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC187047

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.