(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxo-pent-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002402
- Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxo-pent-2-enamide
- Molecular Formula
- C19H15BrN4O2
- Molecular Weight
- 410.04 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxo-pent-2-enamide
- InChI
- InChI=1S/C19H15BrN4O2/c1-12(25)5-8-18(26)23-15-6-7-17-16(10-15)19(22-11-21-17)24-14-4-2-3-13(20)9-14/h2-11H,1H3,(H,23,26)(H,21,22,24)/b8-5+
- InChI Key
- GOZHWVCSXUTKRE-VMPITWQZSA-N
- Canonical SMILES
- CC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
410.04 g/mol
Computed by RDKit
- logP
-
3.53
Computed by ALOGPS
- logS
-
-4.93
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
83.98 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.