N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diisopropylamino)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002254
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diisopropylamino)but-2-ynamide
- Molecular Formula
- C24H26BrN5O
- Molecular Weight
- 479.13 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diisopropylamino)but-2-ynamide
- InChI
- InChI=1S/C24H26BrN5O/c1-16(2)30(17(3)4)12-6-9-23(31)28-20-10-11-22-21(14-20)24(27-15-26-22)29-19-8-5-7-18(25)13-19/h5,7-8,10-11,13-17H,12H2,1-4H3,(H,28,31)(H,26,27,29)
- InChI Key
- OZIQEFLVKCIGLR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
479.13 g/mol
Computed by RDKit
- logP
-
4.51
Computed by ALOGPS
- logS
-
-4.92
Computed by ALOGPS
- Heavy Atom Count
-
31
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.