N-[3-[6-ethyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007469
- Name
- N-[3-[6-ethyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C26H26N6O4
- Molecular Weight
- 486.2015533 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-ethyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C26H26N6O4/c1-4-21-25(34)32(19-8-6-7-18(15-19)28-23(33)5-2)24-22(30-21)16-27-26(31-24)29-17-9-11-20(12-10-17)36-14-13-35-3/h5-12,15-16H,2,4,13-14H2,1,3H3,(H,28,33)(H,27,29,31)
- InChI Key
- PTUBVGVSLKBGFB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(CC)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
486.2015533 g/mol
Computed by RDKit
- logP
-
3.3
Computed by ALOGPS
- logS
-
-4.37
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
120.26 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.