Egfr-IN-1

Inhibitor information

CovInDB Inhibitor
CI001517
Name
Egfr-IN-1
Molecular Formula
C28H30N6O4
Molecular Weight
514.6 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
InChI Key
RGZXAQQHXALOBL-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

514.6 g/mol

Computed by RDKit

logP

3.62

Computed by ALOGPS

logS

-4.25

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

110.61 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

ZC2524426

Similarity Score: 1.00

ZC469175

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.