N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002237
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]but-2-ynamide
- Molecular Formula
- C24H24BrN5O2
- Molecular Weight
- 493.11 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]but-2-ynamide
- InChI
- InChI=1S/C24H24BrN5O2/c1-32-15-20-7-3-11-30(20)12-4-8-23(31)28-19-9-10-22-21(14-19)24(27-16-26-22)29-18-6-2-5-17(25)13-18/h2,5-6,9-10,13-14,16,20H,3,7,11-12,15H2,1H3,(H,28,31)(H,26,27,29)
- InChI Key
- RLNZIWVIDMGNEN-UHFFFAOYSA-N
- Canonical SMILES
- COCC1CCCN1CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
493.11 g/mol
Computed by RDKit
- logP
-
4.22
Computed by ALOGPS
- logS
-
-4.85
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
79.38 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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.