(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-yl-but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002240
- Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-yl-but-2-enamide
- Molecular Formula
- C21H17BrN6O
- Molecular Weight
- 448.06 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-yl-but-2-enamide
- InChI
- InChI=1S/C21H17BrN6O/c22-15-4-1-5-16(12-15)27-21-18-13-17(7-8-19(18)23-14-24-21)26-20(29)6-2-10-28-11-3-9-25-28/h1-9,11-14H,10H2,(H,26,29)(H,23,24,27)/b6-2+
- InChI Key
- UOQUXSNSYHWJQN-QHHAFSJGSA-N
- Canonical SMILES
- O=C(/C=C/Cn1cccn1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
448.06 g/mol
Computed by RDKit
- logP
-
3.79
Computed by ALOGPS
- logS
-
-4.86
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
84.73 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.