N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002253
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
- Molecular Formula
- C18H13BrN4O
- Molecular Weight
- 380.03 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
- InChI
- InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
- InChI Key
- BTYYWOYVBXILOJ-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
380.03 g/mol
Computed by RDKit
- logP
-
3.63
Computed by ALOGPS
- logS
-
-4.78
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
66.91 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.