N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002239
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide
- Molecular Formula
- C24H25BrN6O
- Molecular Weight
- 492.13 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide
- InChI
- InChI=1S/C24H25BrN6O/c1-2-30-11-13-31(14-12-30)10-4-7-23(32)28-20-8-9-22-21(16-20)24(27-17-26-22)29-19-6-3-5-18(25)15-19/h3,5-6,8-9,15-17H,2,10-14H2,1H3,(H,28,32)(H,26,27,29)
- InChI Key
- JEZCURNCWCILAV-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC#CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
492.13 g/mol
Computed by RDKit
- logP
-
3.77
Computed by ALOGPS
- logS
-
-4.67
Computed by ALOGPS
- Heavy Atom Count
-
32
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.