N-[3-[2-[4-(2-methoxyethoxy)anilino]-6-methyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007460
- Name
- N-[3-[2-[4-(2-methoxyethoxy)anilino]-6-methyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C25H24N6O4
- Molecular Weight
- 472.1859032 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-[4-(2-methoxyethoxy)anilino]-6-methyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H24N6O4/c1-4-22(32)28-18-6-5-7-19(14-18)31-23-21(27-16(2)24(31)33)15-26-25(30-23)29-17-8-10-20(11-9-17)35-13-12-34-3/h4-11,14-15H,1,12-13H2,2-3H3,(H,28,32)(H,26,29,30)
- InChI Key
- JLBXNZWWWRBRTL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
472.1859032 g/mol
Computed by RDKit
- logP
-
2.78
Computed by ALOGPS
- logS
-
-4.34
Computed by ALOGPS
- Heavy Atom Count
-
35
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
-
9
Computed by RDKit
- Topological Polar Surface Area
-
120.26 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.