2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004426
- Name
- 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide
- Molecular Formula
- C27H26N4O4
- Molecular Weight
- 470.2 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide
- InChI
- InChI=1S/C27H26N4O4/c1-2-25(32)31-18-8-9-19(31)17-30(16-18)24-15-14-23(26(28)33)27(29-24)35-22-12-10-21(11-13-22)34-20-6-4-3-5-7-20/h2-7,10-15,18-19H,1,8-9,16-17H2,(H2,28,33)
- InChI Key
- ZUKQUVNNKKPKDA-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1C2CCC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
470.2 g/mol
Computed by RDKit
- logP
-
3.93
Computed by ALOGPS
- logS
-
-3.6
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
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
97.99 Å2
Computed by RDKit
3D Structure
Show Warhead
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.