1-[4-[[[5-(4-phenoxypiperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007979
- Name
- 1-[4-[[[5-(4-phenoxypiperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C27H32N6O3
- Molecular Weight
- 488.2535889 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[[5-(4-phenoxypiperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C27H32N6O3/c1-2-23(34)32-12-8-19(9-13-32)16-28-25-24-22(17-29-26(24)31-18-30-25)27(35)33-14-10-21(11-15-33)36-20-6-4-3-5-7-20/h2-7,17-19,21H,1,8-16H2,(H2,28,29,30,31)
- InChI Key
- UOVNENPPORSALZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CCC(Oc5ccccc5)CC4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
488.2535889 g/mol
Computed by RDKit
- logP
-
3.17
Computed by ALOGPS
- logS
-
-4.01
Computed by ALOGPS
- Heavy Atom Count
-
36
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
-
7
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.