(E)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003649
Name
(E)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
Molecular Formula
C27H26N6O2
Molecular Weight
466.21 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(E)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
InChI
InChI=1S/C27H26N6O2/c34-26(9-6-16-33-14-4-5-15-33)32-25-17-23-24(18-28-25)29-19-30-27(23)31-20-10-12-22(13-11-20)35-21-7-2-1-3-8-21/h1-3,6-13,17-19H,4-5,14-16H2,(H,28,32,34)(H,29,30,31)/b9-6+
InChI Key
KCHHPNMKOHRFDK-RMKNXTFCSA-N
Canonical SMILES
O=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

466.21 g/mol

Computed by RDKit

logP

4.41

Computed by ALOGPS

logS

-4.87

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

92.27 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

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ZC3273422

Similarity Score: 0.52

ZC3387620

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.