(2S)-N-[4-(3-chloro-2,4-difluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoyl-pyrrolidine-2-carboxamide

Inhibitor information

CovInDB Inhibitor
CI002767
Name
(2S)-N-[4-(3-chloro-2,4-difluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoyl-pyrrolidine-2-carboxamide
Molecular Formula
C25H24ClF2N5O4
Molecular Weight
531.15 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2S)-N-[4-(3-chloro-2,4-difluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoyl-pyrrolidine-2-carboxamide
InChI
InChI=1S/C25H24ClF2N5O4/c1-3-21(34)33-8-4-5-19(33)25(35)32-18-11-14-17(12-20(18)37-10-9-36-2)29-13-30-24(14)31-16-7-6-15(27)22(26)23(16)28/h3,6-7,11-13,19H,1,4-5,8-10H2,2H3,(H,32,35)(H,29,30,31)/t19-/m0/s1
InChI Key
JTLHPKSZESHKCP-IBGZPJMESA-N
Canonical SMILES
C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

531.15 g/mol

Computed by RDKit

logP

3.85

Computed by ALOGPS

logS

-4.56

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

105.68 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

  Download

ZC3273870

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.