N-[4-(3-bromoanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002533
- Name
- N-[4-(3-bromoanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide
- Molecular Formula
- C22H23BrN6O
- Molecular Weight
- 466.11 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C22H23BrN6O/c1-3-21(30)27-19-12-17-18(13-20(19)29-9-7-28(2)8-10-29)24-14-25-22(17)26-16-6-4-5-15(23)11-16/h3-6,11-14H,1,7-10H2,2H3,(H,27,30)(H,24,25,26)
- InChI Key
- DYEVORTZJPUZJF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1N1CCN(C)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
466.11 g/mol
Computed by RDKit
- logP
-
3.47
Computed by ALOGPS
- logS
-
-4.03
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
-
5
Computed by RDKit
- Topological Polar Surface Area
-
73.39 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.