2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004410
- Name
- 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
- Molecular Formula
- C26H24N4O4
- Molecular Weight
- 456.18 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
- InChI
- InChI=1S/C26H24N4O4/c1-2-24(31)30-17-14-18(30)16-29(15-17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)
- InChI Key
- IPMRHYAYTHZDNB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1C2CC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
456.18 g/mol
Computed by RDKit
- logP
-
3.79
Computed by ALOGPS
- logS
-
-3.62
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
6
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.