N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002262
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-ynamide
- Molecular Formula
- C22H22BrN5O
- Molecular Weight
- 451.1 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-ynamide
- InChI
- InChI=1S/C22H22BrN5O/c1-3-28(4-2)12-6-9-21(29)26-18-10-11-20-19(14-18)22(25-15-24-20)27-17-8-5-7-16(23)13-17/h5,7-8,10-11,13-15H,3-4,12H2,1-2H3,(H,26,29)(H,24,25,27)
- InChI Key
- RWRYVPUMPZVZSS-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
451.1 g/mol
Computed by RDKit
- logP
-
4.01
Computed by ALOGPS
- logS
-
-4.82
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
6
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.