N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007481
- Name
- N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C23H19N5O3
- Molecular Weight
- 413.1487895 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C23H19N5O3/c1-3-20(30)26-16-6-4-5-14(11-16)21-19(29)13-24-18-12-25-23(28-22(18)21)27-15-7-9-17(31-2)10-8-15/h3-13,21H,1H2,2H3,(H,26,30)(H,25,27,28)
- InChI Key
- NKWSTGQNHIBZTF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(C2C(=O)C=Nc3cnc(Nc4ccc(OC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
413.1487895 g/mol
Computed by RDKit
- logP
-
3.59
Computed by ALOGPS
- logS
-
-4.67
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
105.57 Å2
Computed by RDKit
3D Structure
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.