1-[(3R)-3-[4-amino-3-[1-[(2R)-2-(4-bromophenyl)-2-hydroxy-ethyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007941
- Name
- 1-[(3R)-3-[4-amino-3-[1-[(2R)-2-(4-bromophenyl)-2-hydroxy-ethyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C23H24BrN9O2
- Molecular Weight
- 537.1236331 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[4-amino-3-[1-[(2R)-2-(4-bromophenyl)-2-hydroxy-ethyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C23H24BrN9O2/c1-2-19(35)31-9-3-4-16(10-31)33-23-20(22(25)26-13-27-23)21(29-33)17-11-32(30-28-17)12-18(34)14-5-7-15(24)8-6-14/h2,5-8,11,13,16,18,34H,1,3-4,9-10,12H2,(H2,25,26,27)/t16-,18+/m1/s1
- InChI Key
- GHLSPLYLMPFPER-AEFFLSMTSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(C[C@H](O)c4ccc(Br)cc4)nn3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
537.1236331 g/mol
Computed by RDKit
- logP
-
1.82
Computed by ALOGPS
- logS
-
-3.32
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
140.87 Å2
Computed by RDKit
3D Structure
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.