(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
Inhibitor information
- CovInDB Inhibitor
- CI002399
- Name
- (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
- Molecular Formula
- C23H25BrN6O2
- Molecular Weight
- 496.12 g/mol
- Structure
-
- IUPAC Name
- (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
- InChI
- InChI=1S/C23H25BrN6O2/c1-30(2)12-4-11-25-21(31)9-10-22(32)28-18-7-8-20-19(14-18)23(27-15-26-20)29-17-6-3-5-16(24)13-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,25,31)(H,28,32)(H,26,27,29)/b10-9+
- InChI Key
- JKAXXKYYTNYYGM-MDZDMXLPSA-N
- Canonical SMILES
- CN(C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
496.12 g/mol
Computed by RDKit
- logP
-
3.48
Computed by ALOGPS
- logS
-
-4.75
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
99.25 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.