(E)-4-(dimethylamino)-N-[3-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003358
- Name
- (E)-4-(dimethylamino)-N-[3-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]but-2-enamide
- Molecular Formula
- C25H25N7O3
- Molecular Weight
- 471.2 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(dimethylamino)-N-[3-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]but-2-enamide
- InChI
- InChI=1S/C25H25N7O3/c1-31(2)13-5-8-22(33)28-18-6-4-7-19(14-18)32-23(34)16-26-21-15-27-25(30-24(21)32)29-17-9-11-20(35-3)12-10-17/h4-12,14-16H,13H2,1-3H3,(H,28,33)(H,27,29,30)/b8-5+
- InChI Key
- SJMNSZVROFACMM-VMPITWQZSA-N
- Canonical SMILES
- COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(NC(=O)/C=C/CN(C)C)c4)c3n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
471.2 g/mol
Computed by RDKit
- logP
-
3.12
Computed by ALOGPS
- logS
-
-4.32
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
114.27 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.