(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholino-prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002263
- Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholino-prop-2-enamide
- Molecular Formula
- C21H20BrN5O2
- Molecular Weight
- 453.08 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholino-prop-2-enamide
- InChI
- InChI=1S/C21H20BrN5O2/c22-15-2-1-3-16(12-15)26-21-18-13-17(4-5-19(18)23-14-24-21)25-20(28)6-7-27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,28)(H,23,24,26)/b7-6+
- InChI Key
- AGTPOONMTANNPL-VOTSOKGWSA-N
- Canonical SMILES
- O=C(/C=C/N1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
453.08 g/mol
Computed by RDKit
- logP
-
3.44
Computed by ALOGPS
- logS
-
-4.42
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
5
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.