(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]but-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004916
- Name
- (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]but-2-en-1-one
- Molecular Formula
- C26H26N6O2
- Molecular Weight
- 454.21 g/mol
- Structure
-
- IUPAC Name
- (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]but-2-en-1-one
- InChI
- InChI=1S/C26H26N6O2/c1-2-7-22(33)31-15-6-8-19(16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-11-13-21(14-12-18)34-20-9-4-3-5-10-20/h2-5,7,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/b7-2+
- InChI Key
- KOMVUMRPJMRZLN-FARCUNLSSA-N
- Canonical SMILES
- C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
454.21 g/mol
Computed by RDKit
- logP
-
3.68
Computed by ALOGPS
- logS
-
-4.59
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
5
Computed by RDKit
- Topological Polar Surface Area
-
99.16 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.