N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholino-but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002241
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholino-but-2-ynamide
- Molecular Formula
- C22H20BrN5OS
- Molecular Weight
- 481.06 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholino-but-2-ynamide
- InChI
- InChI=1S/C22H20BrN5OS/c23-16-3-1-4-17(13-16)27-22-19-14-18(6-7-20(19)24-15-25-22)26-21(29)5-2-8-28-9-11-30-12-10-28/h1,3-4,6-7,13-15H,8-12H2,(H,26,29)(H,24,25,27)
- InChI Key
- MXFUQFIEHKHLRL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C#CCN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
481.06 g/mol
Computed by RDKit
- logP
-
4.3
Computed by ALOGPS
- logS
-
-4.99
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.