N-[5-[4-[(2-benzyl-1H-benzimidazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006609
Name
N-[5-[4-[(2-benzyl-1H-benzimidazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
Molecular Formula
C31H27N7O3
Molecular Weight
545.2175377 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[5-[4-[(2-benzyl-1H-benzimidazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
InChI
InChI=1S/C31H27N7O3/c1-2-28(40)38-25-15-20(8-11-26(25)41-13-12-39)22-17-32-30-29(22)31(34-18-33-30)35-21-9-10-23-24(16-21)37-27(36-23)14-19-6-4-3-5-7-19/h2-11,15-18,39H,1,12-14H2,(H,36,37)(H,38,40)(H2,32,33,34,35)
InChI Key
UHXMARJQLILHMW-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc5[nH]c(Cc6ccccc6)nc5c4)c23)ccc1OCCO
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

545.2175377 g/mol

Computed by RDKit

logP

4.953

Computed by ALOGPS

logS

-5.505

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

5

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

140.84 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.