N-[1-[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-piperidyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007988
- Name
- N-[1-[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-piperidyl]prop-2-enamide
- Molecular Formula
- C24H26N6O3
- Molecular Weight
- 446.2066387 g/mol
- Structure
-
- IUPAC Name
- N-[1-[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-piperidyl]prop-2-enamide
- InChI
- InChI=1S/C24H26N6O3/c1-2-20(31)28-16-7-6-10-29(12-16)23-21-19(11-25-22(21)26-15-27-23)24(32)30-13-18(14-30)33-17-8-4-3-5-9-17/h2-5,8-9,11,15-16,18H,1,6-7,10,12-14H2,(H,28,31)(H,25,26,27)
- InChI Key
- GGFYKWZTCLWDED-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NC1CCCN(c2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
446.2066387 g/mol
Computed by RDKit
- logP
-
1.87
Computed by ALOGPS
- logS
-
-3.61
Computed by ALOGPS
- Heavy Atom Count
-
33
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.