1-[(3R)-3-[4-amino-3-[1-(4-chloro-2-hydroxy-phenyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007940
- Name
- 1-[(3R)-3-[4-amino-3-[1-(4-chloro-2-hydroxy-phenyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C21H20ClN9O2
- Molecular Weight
- 465.1428486 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[4-amino-3-[1-(4-chloro-2-hydroxy-phenyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C21H20ClN9O2/c1-2-17(33)29-7-3-4-13(9-29)31-21-18(20(23)24-11-25-21)19(27-31)14-10-30(28-26-14)15-6-5-12(22)8-16(15)32/h2,5-6,8,10-11,13,32H,1,3-4,7,9H2,(H2,23,24,25)/t13-/m1/s1
- InChI Key
- AQURWLAYMJNDEE-CYBMUJFWSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(Cl)cc4O)nn3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
465.1428486 g/mol
Computed by RDKit
- logP
-
1.93
Computed by ALOGPS
- logS
-
-3.17
Computed by ALOGPS
- Heavy Atom Count
-
33
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
-
4
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.