2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]benzimidazole-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004642
- Name
- 2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]benzimidazole-3-carboxamide
- Molecular Formula
- C25H19N5O3
- Molecular Weight
- 437.15 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]benzimidazole-3-carboxamide
- InChI
- InChI=1S/C25H19N5O3/c1-2-21(31)27-16-10-13-19-20(14-16)30-25(28-19)22(24(26)32)23(29-30)15-8-11-18(12-9-15)33-17-6-4-3-5-7-17/h2-14,28H,1H2,(H2,26,32)(H,27,31)
- InChI Key
- DYEJNTSLXASZEI-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
437.15 g/mol
Computed by RDKit
- logP
-
3.89
Computed by ALOGPS
- logS
-
-4.7
Computed by ALOGPS
- Heavy Atom Count
-
33
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
-
6
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.