(E)-N-[3-(2-anilino-7-oxo-pteridin-8-yl)phenyl]-4-(dimethylamino)but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003360
- Name
- (E)-N-[3-(2-anilino-7-oxo-pteridin-8-yl)phenyl]-4-(dimethylamino)but-2-enamide
- Molecular Formula
- C24H23N7O2
- Molecular Weight
- 441.19 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-(2-anilino-7-oxo-pteridin-8-yl)phenyl]-4-(dimethylamino)but-2-enamide
- InChI
- InChI=1S/C24H23N7O2/c1-30(2)13-7-12-21(32)27-18-10-6-11-19(14-18)31-22(33)16-25-20-15-26-24(29-23(20)31)28-17-8-4-3-5-9-17/h3-12,14-16H,13H2,1-2H3,(H,27,32)(H,26,28,29)/b12-7+
- InChI Key
- DYLDTESCOKKPMG-KPKJPENVSA-N
- Canonical SMILES
- CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
441.19 g/mol
Computed by RDKit
- logP
-
2.87
Computed by ALOGPS
- logS
-
-4.18
Computed by ALOGPS
- Heavy Atom Count
-
33
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
-
7
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.