N-[3-(2-anilino-7-oxo-pteridin-8-yl)phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003362
- Name
- N-[3-(2-anilino-7-oxo-pteridin-8-yl)phenyl]prop-2-enamide
- Molecular Formula
- C21H16N6O2
- Molecular Weight
- 384.13 g/mol
- Structure
-
- IUPAC Name
- N-[3-(2-anilino-7-oxo-pteridin-8-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H16N6O2/c1-2-18(28)24-15-9-6-10-16(11-15)27-19(29)13-22-17-12-23-21(26-20(17)27)25-14-7-4-3-5-8-14/h2-13H,1H2,(H,24,28)(H,23,25,26)
- InChI Key
- CMZKQVFPFYPHOD-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
384.13 g/mol
Computed by RDKit
- logP
-
2.23
Computed by ALOGPS
- logS
-
-4.03
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
101.8 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 |
|---|
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.