(E)-2-[3-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-4-methyl-pent-2-enenitrile
Inhibitor information
- CovInDB Inhibitor
- CI007637
- Name
- (E)-2-[3-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-4-methyl-pent-2-enenitrile
- Molecular Formula
- C28H26FN7O2
- Molecular Weight
- 511.2132013 g/mol
- Structure
-
- IUPAC Name
- (E)-2-[3-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-4-methyl-pent-2-enenitrile
- InChI
- InChI=1S/C28H26FN7O2/c1-17(2)10-19(12-30)28(37)35-13-18(14-35)15-36-27-24(26(31)32-16-33-27)25(34-36)22-9-8-21(11-23(22)29)38-20-6-4-3-5-7-20/h3-11,16-18H,13-15H2,1-2H3,(H2,31,32,33)/b19-10+
- InChI Key
- PWLUHOLQXKEKBV-VXLYETTFSA-N
- Canonical SMILES
- CC(C)/C=C(\C#N)C(=O)N1CC(Cn2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
511.2132013 g/mol
Computed by RDKit
- logP
-
4.05
Computed by ALOGPS
- logS
-
-4.35
Computed by ALOGPS
- Heavy Atom Count
-
38
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
-
7
Computed by RDKit
- Topological Polar Surface Area
-
122.95 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.