1-[3-[4-amino-5-(benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004972
- Name
- 1-[3-[4-amino-5-(benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C21H19N5O2
- Molecular Weight
- 373.1538748 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-5-(benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C21H19N5O2/c1-2-18(27)25-8-7-14(10-25)26-11-15(19-20(22)23-12-24-21(19)26)17-9-13-5-3-4-6-16(13)28-17/h2-6,9,11-12,14H,1,7-8,10H2,(H2,22,23,24)
- InChI Key
- RVDPIUBBAZZMPR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(n2cc(-c3cc4ccccc4o3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
373.1538748 g/mol
Computed by RDKit
- logP
-
2.949
Computed by ALOGPS
- logS
-
-4.716
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
90.18 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.