N-[3-[2-[4-(diethylamino)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003345
- Name
- N-[3-[2-[4-(diethylamino)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C25H25N7O2
- Molecular Weight
- 455.21 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-[4-(diethylamino)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H25N7O2/c1-4-22(33)28-18-8-7-9-20(14-18)32-23(34)16-26-21-15-27-25(30-24(21)32)29-17-10-12-19(13-11-17)31(5-2)6-3/h4,7-16H,1,5-6H2,2-3H3,(H,28,33)(H,27,29,30)
- InChI Key
- BIUVCZQWTOSTRS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N(CC)CC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
455.21 g/mol
Computed by RDKit
- logP
-
3.45
Computed by ALOGPS
- logS
-
-4.21
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
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
-
105.04 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | 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.