N-[4-(3-cyano-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003540
Name
N-[4-(3-cyano-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
Molecular Formula
C21H18FN5O3
Molecular Weight
407.14 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[4-(3-cyano-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
InChI
InChI=1S/C21H18FN5O3/c1-3-20(28)27-18-9-15-17(10-19(18)30-7-6-29-2)24-12-25-21(15)26-14-4-5-16(22)13(8-14)11-23/h3-5,8-10,12H,1,6-7H2,2H3,(H,27,28)(H,24,25,26)
InChI Key
OGXSIMNGOTWJLC-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1OCCOC
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

407.14 g/mol

Computed by RDKit

logP

3.13

Computed by ALOGPS

logS

-4.29

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

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

109.16 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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ZC2562917

Similarity Score: 0.64

ZC2582883

Similarity Score: 0.62

ZC2730298

Similarity Score: 0.57

ZC2683372

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.