6-(4-phenoxyphenyl)-2-[3-(prop-2-enoylamino)phenyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004650
- Name
- 6-(4-phenoxyphenyl)-2-[3-(prop-2-enoylamino)phenyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide
- Molecular Formula
- C27H21N5O3
- Molecular Weight
- 463.16 g/mol
- Structure
-
- IUPAC Name
- 6-(4-phenoxyphenyl)-2-[3-(prop-2-enoylamino)phenyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide
- InChI
- InChI=1S/C27H21N5O3/c1-2-23(33)29-19-8-6-7-18(15-19)22-16-32-27(30-22)24(26(28)34)25(31-32)17-11-13-21(14-12-17)35-20-9-4-3-5-10-20/h2-16,30H,1H2,(H2,28,34)(H,29,33)
- InChI Key
- ZCDSMZKYAOADRG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2cn3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3[nH]2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
463.16 g/mol
Computed by RDKit
- logP
-
4.09
Computed by ALOGPS
- logS
-
-4.93
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
114.51 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.