1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-[(dimethylamino)methyl]prop-2-en-1-one

Inhibitor information

CovInDB Inhibitor
CI004991
Name
1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-[(dimethylamino)methyl]prop-2-en-1-one
Molecular Formula
C26H30N6O2S
Molecular Weight
490.2150952 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-[(dimethylamino)methyl]prop-2-en-1-one
InChI
InChI=1S/C26H30N6O2S/c1-15-8-17-10-21(35-23(17)20(9-15)34-5)19-13-32(25-22(19)24(27)28-14-29-25)18-6-7-31(12-18)26(33)16(2)11-30(3)4/h8-10,13-14,18H,2,6-7,11-12H2,1,3-5H3,(H2,27,28,29)
InChI Key
FVECKDIACHPELI-UHFFFAOYSA-N
Canonical SMILES
C=C(CN(C)C)C(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

490.2150952 g/mol

Computed by RDKit

logP

3.38

Computed by ALOGPS

logS

-4.291

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

89.51 Å2

Computed by RDKit



3D Structure



targets

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

bioactivity

Object Object Type Activity Type Relation Value Unit 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.