N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-methoxy-but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002326
- Name
- N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-methoxy-but-2-ynamide
- Molecular Formula
- C22H17BrN4O3
- Molecular Weight
- 464.05 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-methoxy-but-2-ynamide
- InChI
- InChI=1S/C22H17BrN4O3/c1-29-8-4-7-21(28)27-19-10-17-18(11-20(19)30-2)25-13-14(12-24)22(17)26-16-6-3-5-15(23)9-16/h3,5-6,9-11,13H,8H2,1-2H3,(H,25,26)(H,27,28)
- InChI Key
- JWORJWFEXVTKPW-UHFFFAOYSA-N
- Canonical SMILES
- COCC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
464.05 g/mol
Computed by RDKit
- logP
-
4.03
Computed by ALOGPS
- logS
-
-4.86
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
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
-
96.27 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.