(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
Inhibitor information
- CovInDB Inhibitor
- CI002396
- Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
- Molecular Formula
- C22H24BrN7O2
- Molecular Weight
- 497.12 g/mol
- Structure
-
- IUPAC Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
- InChI
- InChI=1S/C22H24BrN7O2/c1-30(2)10-4-9-24-20(31)7-8-21(32)29-19-12-17-18(13-25-19)26-14-27-22(17)28-16-6-3-5-15(23)11-16/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,24,31)(H,25,29,32)(H,26,27,28)/b8-7+
- InChI Key
- IDQAZRHOHYFAOQ-BQYQJAHWSA-N
- Canonical SMILES
- CN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
497.12 g/mol
Computed by RDKit
- logP
-
2.71
Computed by ALOGPS
- logS
-
-4.62
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
112.14 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.