N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002439
- Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]but-2-ynamide
- Molecular Formula
- C26H24BrN5O2
- Molecular Weight
- 517.11 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]but-2-ynamide
- InChI
- InChI=1S/C26H24BrN5O2/c1-34-17-22-7-3-11-32(22)12-4-8-25(33)30-21-9-10-24-23(14-21)26(18(15-28)16-29-24)31-20-6-2-5-19(27)13-20/h2,5-6,9-10,13-14,16,22H,3,7,11-12,17H2,1H3,(H,29,31)(H,30,33)
- InChI Key
- CCUWFRBLNGOQSJ-UHFFFAOYSA-N
- Canonical SMILES
- COCC1CCCN1CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
517.11 g/mol
Computed by RDKit
- logP
-
4.41
Computed by ALOGPS
- logS
-
-4.66
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
90.28 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.