N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenyl-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007457
- Name
- N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenyl-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C28H22N6O3
- Molecular Weight
- 490.1753386 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenyl-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H22N6O3/c1-3-24(35)30-20-10-7-11-21(16-20)34-26-23(32-25(27(34)36)18-8-5-4-6-9-18)17-29-28(33-26)31-19-12-14-22(37-2)15-13-19/h3-17H,1H2,2H3,(H,30,35)(H,29,31,33)
- InChI Key
- MUHMCFYZMSUSBK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
490.1753386 g/mol
Computed by RDKit
- logP
-
3.68
Computed by ALOGPS
- logS
-
-4.68
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
7
Computed by RDKit
- Topological Polar Surface Area
-
111.03 Å2
Computed by RDKit
3D Structure
targets
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.