1-[3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]but-2-yn-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007985
- Name
- 1-[3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]but-2-yn-1-one
- Molecular Formula
- C25H26N6O3
- Molecular Weight
- 458.2066387 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]but-2-yn-1-one
- InChI
- InChI=1S/C25H26N6O3/c1-2-7-21(32)30-11-6-8-17(13-30)29-24-22-20(12-26-23(22)27-16-28-24)25(33)31-14-19(15-31)34-18-9-4-3-5-10-18/h3-5,9-10,12,16-17,19H,6,8,11,13-15H2,1H3,(H2,26,27,28,29)
- InChI Key
- ZOTMJRUPFXOSKE-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
458.2066387 g/mol
Computed by RDKit
- logP
-
2.65
Computed by ALOGPS
- logS
-
-4.38
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
5
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.