(E)-N-[(1R)-2-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methyl-ethyl]-2-cyano-4-methyl-pent-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007635
- Name
- (E)-N-[(1R)-2-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methyl-ethyl]-2-cyano-4-methyl-pent-2-enamide
- Molecular Formula
- C27H26FN7O2
- Molecular Weight
- 499.2132013 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[(1R)-2-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methyl-ethyl]-2-cyano-4-methyl-pent-2-enamide
- InChI
- InChI=1S/C27H26FN7O2/c1-16(2)11-18(13-29)27(36)33-17(3)14-35-26-23(25(30)31-15-32-26)24(34-35)21-10-9-20(12-22(21)28)37-19-7-5-4-6-8-19/h4-12,15-17H,14H2,1-3H3,(H,33,36)(H2,30,31,32)/b18-11+/t17-/m1/s1
- InChI Key
- PWODFMKTYXDDTQ-AUUUKSDWSA-N
- Canonical SMILES
- CC(C)/C=C(\C#N)C(=O)N[C@H](C)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
499.2132013 g/mol
Computed by RDKit
- logP
-
3.8
Computed by ALOGPS
- logS
-
-4.62
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
131.74 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.