(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003676
Name
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Molecular Formula
C30H31N7O2
Molecular Weight
521.25 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
InChI
InChI=1S/C30H31N7O2/c1-4-39-28-17-25-24(16-26(28)35-29(38)11-8-14-36(2)3)30(32-20-31-25)34-23-12-13-27-22(15-23)18-33-37(27)19-21-9-6-5-7-10-21/h5-13,15-18,20H,4,14,19H2,1-3H3,(H,35,38)(H,31,32,34)/b11-8+
InChI Key
NWZQTNDYDHXMOE-DHZHZOJOSA-N
Canonical SMILES
CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

521.25 g/mol

Computed by RDKit

logP

4.1

Computed by ALOGPS

logS

-5.03

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

97.2 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

ZC2724547

Similarity Score: 0.56

ZC3030670

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.