N-[3-[6-benzyl-2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007458
- Name
- N-[3-[6-benzyl-2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C29H24N6O3
- Molecular Weight
- 504.1909886 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-benzyl-2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H24N6O3/c1-3-26(36)31-21-10-7-11-22(17-21)35-27-25(33-24(28(35)37)16-19-8-5-4-6-9-19)18-30-29(34-27)32-20-12-14-23(38-2)15-13-20/h3-15,17-18H,1,16H2,2H3,(H,31,36)(H,30,32,34)
- InChI Key
- YVAOFMPVFXYQFT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(Cc3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.1909886 g/mol
Computed by RDKit
- logP
-
3.89
Computed by ALOGPS
- logS
-
-4.8
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
111.03 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | 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.