N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI004532
Name
N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular Formula
C37H37N7O3
Molecular Weight
627.3 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
InChI
InChI=1S/C37H37N7O3/c1-3-35(45)40-32-11-7-8-12-33(32)41-36-34(46-26-27-13-19-31(20-14-27)47-30-9-5-4-6-10-30)25-38-37(42-36)39-28-15-17-29(18-16-28)44-23-21-43(2)22-24-44/h3-20,25H,1,21-24,26H2,2H3,(H,40,45)(H2,38,39,41,42)
InChI Key
QBIUISHIKOQSHB-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1ccc(Oc2ccccc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

627.3 g/mol

Computed by RDKit

logP

6.36

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

47

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

103.88 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

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC2728953

Similarity Score: 0.68

ZC2962769

Similarity Score: 0.54



Similar Natural compounds

No similar natural compounds found for this inhibitor.