1-[4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]but-2-yn-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007981
- Name
- 1-[4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]but-2-yn-1-one
- Molecular Formula
- C26H28N6O3
- Molecular Weight
- 472.2222888 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]but-2-yn-1-one
- InChI
- InChI=1S/C26H28N6O3/c1-2-6-22(33)31-11-9-18(10-12-31)13-27-24-23-21(14-28-25(23)30-17-29-24)26(34)32-15-20(16-32)35-19-7-4-3-5-8-19/h3-5,7-8,14,17-18,20H,9-13,15-16H2,1H3,(H2,27,28,29,30)
- InChI Key
- MXQOOLVKCVIDSD-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
472.2222888 g/mol
Computed by RDKit
- logP
-
3.16
Computed by ALOGPS
- logS
-
-4.52
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
103.45 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.