(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide
Inhibitor information
- CovInDB Inhibitor
- CI002394
- Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide
- Molecular Formula
- C24H28BrN7O2
- Molecular Weight
- 525.15 g/mol
- Structure
-
- IUPAC Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide
- InChI
- InChI=1S/C24H28BrN7O2/c1-3-32(4-2)12-6-11-26-22(33)9-10-23(34)31-21-14-19-20(15-27-21)28-16-29-24(19)30-18-8-5-7-17(25)13-18/h5,7-10,13-16H,3-4,6,11-12H2,1-2H3,(H,26,33)(H,27,31,34)(H,28,29,30)/b10-9+
- InChI Key
- TYPAATJNKNDNOD-MDZDMXLPSA-N
- Canonical SMILES
- CCN(CC)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
525.15 g/mol
Computed by RDKit
- logP
-
3.49
Computed by ALOGPS
- logS
-
-4.7
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
11
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.