4-(4-phenoxyphenyl)-10-prop-2-enoyl-2,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004646
- Name
- 4-(4-phenoxyphenyl)-10-prop-2-enoyl-2,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-5-carboxamide
- Molecular Formula
- C24H21N5O3
- Molecular Weight
- 427.16 g/mol
- Structure
-
- IUPAC Name
- 4-(4-phenoxyphenyl)-10-prop-2-enoyl-2,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-5-carboxamide
- InChI
- InChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-19-18(14-28)26-24-21(23(25)31)22(27-29(19)24)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h2-11,26H,1,12-14H2,(H2,25,31)
- InChI Key
- HCRQKHQHICVPMB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCc2c([nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
427.16 g/mol
Computed by RDKit
- logP
-
3.3
Computed by ALOGPS
- logS
-
-3.8
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
105.72 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.