N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholinomethyl)prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002269
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholinomethyl)prop-2-enamide
- Molecular Formula
- C22H22BrN5O2
- Molecular Weight
- 467.1 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholinomethyl)prop-2-enamide
- InChI
- InChI=1S/C22H22BrN5O2/c1-15(13-28-7-9-30-10-8-28)22(29)27-18-5-6-20-19(12-18)21(25-14-24-20)26-17-4-2-3-16(23)11-17/h2-6,11-12,14H,1,7-10,13H2,(H,27,29)(H,24,25,26)
- InChI Key
- VANCZLKVOHARGS-UHFFFAOYSA-N
- Canonical SMILES
- C=C(CN1CCOCC1)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
467.1 g/mol
Computed by RDKit
- logP
-
3.57
Computed by ALOGPS
- logS
-
-4.19
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
79.38 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.