(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide
Inhibitor information
- CovInDB Inhibitor
- CI002391
- Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide
- Molecular Formula
- C23H21BrN8O2
- Molecular Weight
- 520.1 g/mol
- Structure
-
- IUPAC Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide
- InChI
- InChI=1S/C23H21BrN8O2/c24-16-3-1-4-17(11-16)30-23-18-12-20(27-13-19(18)28-14-29-23)31-22(34)6-5-21(33)26-7-2-9-32-10-8-25-15-32/h1,3-6,8,10-15H,2,7,9H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+
- InChI Key
- RCQQOUGGIYVAKT-AATRIKPKSA-N
- Canonical SMILES
- O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
520.1 g/mol
Computed by RDKit
- logP
-
2.64
Computed by ALOGPS
- logS
-
-4.74
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
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
126.72 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.