N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002257
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide
- Molecular Formula
- C20H18BrN5O
- Molecular Weight
- 423.07 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide
- InChI
- InChI=1S/C20H18BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)
- InChI Key
- OTMPOVZNMVTURI-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
423.07 g/mol
Computed by RDKit
- logP
-
3.32
Computed by ALOGPS
- logS
-
-4.73
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
70.15 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.