N-[3-[6-cyclopentyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007465
- Name
- N-[3-[6-cyclopentyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C29H30N6O4
- Molecular Weight
- 526.2328534 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-cyclopentyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H30N6O4/c1-3-25(36)31-21-9-6-10-22(17-21)35-27-24(33-26(28(35)37)19-7-4-5-8-19)18-30-29(34-27)32-20-11-13-23(14-12-20)39-16-15-38-2/h3,6,9-14,17-19H,1,4-5,7-8,15-16H2,2H3,(H,31,36)(H,30,32,34)
- InChI Key
- SWHYQCWHORJHNG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
526.2328534 g/mol
Computed by RDKit
- logP
-
3.94
Computed by ALOGPS
- logS
-
-4.58
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
5
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
| 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.