N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(1-piperidyl)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002259
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(1-piperidyl)but-2-ynamide
- Molecular Formula
- C23H22BrN5O
- Molecular Weight
- 463.1 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(1-piperidyl)but-2-ynamide
- InChI
- InChI=1S/C23H22BrN5O/c24-17-6-4-7-18(14-17)28-23-20-15-19(9-10-21(20)25-16-26-23)27-22(30)8-5-13-29-11-2-1-3-12-29/h4,6-7,9-10,14-16H,1-3,11-13H2,(H,27,30)(H,25,26,28)
- InChI Key
- BQMMBUOYOGSCCG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C#CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
463.1 g/mol
Computed by RDKit
- logP
-
4.45
Computed by ALOGPS
- logS
-
-4.83
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
70.15 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.