1-[4-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007982
- Name
- 1-[4-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C24H26N6O3
- Molecular Weight
- 446.2066387 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C24H26N6O3/c1-2-20(31)29-10-8-16(9-11-29)28-23-21-19(12-25-22(21)26-15-27-23)24(32)30-13-18(14-30)33-17-6-4-3-5-7-17/h2-7,12,15-16,18H,1,8-11,13-14H2,(H2,25,26,27,28)
- InChI Key
- XHGHIJJNDVYRQW-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
446.2066387 g/mol
Computed by RDKit
- logP
-
2.17
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.