1-[3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008339
- Name
- 1-[3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C21H20N6O3
- Molecular Weight
- 404.1596885 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C21H20N6O3/c1-4-18(28)26-10-14(11-26)27-21-19(20(22)23-12-24-21)17(25-27)6-5-13-7-15(29-2)9-16(8-13)30-3/h4,7-9,12,14H,1,10-11H2,2-3H3,(H2,22,23,24)
- InChI Key
- GYXODBZTJVUDOH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
404.1596885 g/mol
Computed by RDKit
- logP
-
1.63
Computed by ALOGPS
- logS
-
-3.94
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
108.39 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.