N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(methoxymethoxy)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002266
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(methoxymethoxy)but-2-ynamide
- Molecular Formula
- C20H17BrN4O3
- Molecular Weight
- 440.05 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(methoxymethoxy)but-2-ynamide
- InChI
- InChI=1S/C20H17BrN4O3/c1-27-13-28-9-3-6-19(26)24-16-7-8-18-17(11-16)20(23-12-22-18)25-15-5-2-4-14(21)10-15/h2,4-5,7-8,10-12H,9,13H2,1H3,(H,24,26)(H,22,23,25)
- InChI Key
- UCKKZOCKASQMFK-UHFFFAOYSA-N
- Canonical SMILES
- COCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
440.05 g/mol
Computed by RDKit
- logP
-
3.58
Computed by ALOGPS
- logS
-
-4.87
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
85.37 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.