N-[4-[2-(4-methoxyanilino)-6-methyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003350
- Name
- N-[4-[2-(4-methoxyanilino)-6-methyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C23H20N6O3
- Molecular Weight
- 428.16 g/mol
- Structure
-
- IUPAC Name
- N-[4-[2-(4-methoxyanilino)-6-methyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C23H20N6O3/c1-4-20(30)26-15-5-9-17(10-6-15)29-21-19(25-14(2)22(29)31)13-24-23(28-21)27-16-7-11-18(32-3)12-8-16/h4-13H,1H2,2-3H3,(H,26,30)(H,24,27,28)
- InChI Key
- WZUJQAJDFCNKQS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(-n2c(=O)c(C)nc3cnc(Nc4ccc(OC)cc4)nc32)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
428.16 g/mol
Computed by RDKit
- logP
-
2.56
Computed by ALOGPS
- logS
-
-4.29
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
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
111.03 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.