1-[(3R)-3-[4-amino-3-[1-[3-fluoro-4-(hydroxymethyl)phenyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007939
- Name
- 1-[(3R)-3-[4-amino-3-[1-[3-fluoro-4-(hydroxymethyl)phenyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C22H22FN9O2
- Molecular Weight
- 463.1880492 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[4-amino-3-[1-[3-fluoro-4-(hydroxymethyl)phenyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C22H22FN9O2/c1-2-18(34)30-7-3-4-15(9-30)32-22-19(21(24)25-12-26-22)20(28-32)17-10-31(29-27-17)14-6-5-13(11-33)16(23)8-14/h2,5-6,8,10,12,15,33H,1,3-4,7,9,11H2,(H2,24,25,26)/t15-/m1/s1
- InChI Key
- VIZQHEZHAPCDDC-OAHLLOKOSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(CO)c(F)c4)nn3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
463.1880492 g/mol
Computed by RDKit
- logP
-
1.29
Computed by ALOGPS
- logS
-
-3.04
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
5
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.