1-[3-[4-amino-5-(7-methoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004980
- Name
- 1-[3-[4-amino-5-(7-methoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C22H21N5O2S
- Molecular Weight
- 419.1415959 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-5-(7-methoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C22H21N5O2S/c1-3-18(28)26-8-7-14(10-26)27-11-15(19-21(23)24-12-25-22(19)27)17-9-13-5-4-6-16(29-2)20(13)30-17/h3-6,9,11-12,14H,1,7-8,10H2,2H3,(H2,23,24,25)
- InChI Key
- QWGUTUKCPRERRM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(n2cc(-c3cc4cccc(OC)c4s3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
419.1415959 g/mol
Computed by RDKit
- logP
-
3.554
Computed by ALOGPS
- logS
-
-5.678
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
86.27 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.