N-[3-[2-(4-acetamidoanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003346
- Name
- N-[3-[2-(4-acetamidoanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C23H19N7O3
- Molecular Weight
- 441.15 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(4-acetamidoanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C23H19N7O3/c1-3-20(32)27-17-5-4-6-18(11-17)30-21(33)13-24-19-12-25-23(29-22(19)30)28-16-9-7-15(8-10-16)26-14(2)31/h3-13H,1H2,2H3,(H,26,31)(H,27,32)(H,25,28,29)
- InChI Key
- JIJDVLXBQGQRQM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(NC(C)=O)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
441.15 g/mol
Computed by RDKit
- logP
-
2.35
Computed by ALOGPS
- logS
-
-4.14
Computed by ALOGPS
- Heavy Atom Count
-
33
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
-
130.9 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.