1-[(3R)-3-[4-amino-3-[1-[2-(4-chlorophenyl)-2,2-difluoro-ethyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007938
- Name
- 1-[(3R)-3-[4-amino-3-[1-[2-(4-chlorophenyl)-2,2-difluoro-ethyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C23H22ClF2N9O
- Molecular Weight
- 513.1603904 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[4-amino-3-[1-[2-(4-chlorophenyl)-2,2-difluoro-ethyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C23H22ClF2N9O/c1-2-18(36)33-9-3-4-16(10-33)35-22-19(21(27)28-13-29-22)20(31-35)17-11-34(32-30-17)12-23(25,26)14-5-7-15(24)8-6-14/h2,5-8,11,13,16H,1,3-4,9-10,12H2,(H2,27,28,29)/t16-/m1/s1
- InChI Key
- CMANNQPDHAOCLO-MRXNPFEDSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(CC(F)(F)c4ccc(Cl)cc4)nn3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
513.1603904 g/mol
Computed by RDKit
- logP
-
2.76
Computed by ALOGPS
- logS
-
-4.1
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
120.64 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
reactivity
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.