4-[[7-oxo-8-[3-(prop-2-enoylamino)phenyl]pteridin-2-yl]amino]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI003347
- Name
- 4-[[7-oxo-8-[3-(prop-2-enoylamino)phenyl]pteridin-2-yl]amino]benzamide
- Molecular Formula
- C22H17N7O3
- Molecular Weight
- 427.14 g/mol
- Structure
-
- IUPAC Name
- 4-[[7-oxo-8-[3-(prop-2-enoylamino)phenyl]pteridin-2-yl]amino]benzamide
- InChI
- InChI=1S/C22H17N7O3/c1-2-18(30)26-15-4-3-5-16(10-15)29-19(31)12-24-17-11-25-22(28-21(17)29)27-14-8-6-13(7-9-14)20(23)32/h2-12H,1H2,(H2,23,32)(H,26,30)(H,25,27,28)
- InChI Key
- JWNAINYXINYHML-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(C(N)=O)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
427.14 g/mol
Computed by RDKit
- logP
-
1.72
Computed by ALOGPS
- logS
-
-3.88
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
144.89 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.