11-[(E)-4-(dimethylamino)but-2-enoyl]-4-(4-phenoxyphenyl)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004645
- Name
- 11-[(E)-4-(dimethylamino)but-2-enoyl]-4-(4-phenoxyphenyl)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-5-carboxamide
- Molecular Formula
- C27H28N6O3
- Molecular Weight
- 484.22 g/mol
- Structure
-
- IUPAC Name
- 11-[(E)-4-(dimethylamino)but-2-enoyl]-4-(4-phenoxyphenyl)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-5-carboxamide
- InChI
- InChI=1S/C27H28N6O3/c1-31(2)15-6-9-23(34)32-16-14-21-22(17-32)33-27(29-21)24(26(28)35)25(30-33)18-10-12-20(13-11-18)36-19-7-4-3-5-8-19/h3-13,29H,14-17H2,1-2H3,(H2,28,35)/b9-6+
- InChI Key
- NPJDUGKANBQJFB-RMKNXTFCSA-N
- Canonical SMILES
- CN(C)C/C=C/C(=O)N1CCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
484.22 g/mol
Computed by RDKit
- logP
-
3.09
Computed by ALOGPS
- logS
-
-3.88
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
-
108.96 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.