N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002327
- Name
- N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]but-2-ynamide
- Molecular Formula
- C21H15BrN4O2
- Molecular Weight
- 434.04 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]but-2-ynamide
- InChI
- InChI=1S/C21H15BrN4O2/c1-3-5-20(27)26-18-9-16-17(10-19(18)28-2)24-12-13(11-23)21(16)25-15-7-4-6-14(22)8-15/h4,6-10,12H,1-2H3,(H,24,25)(H,26,27)
- InChI Key
- PLQLHGCLAWKBJG-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
434.04 g/mol
Computed by RDKit
- logP
-
4.1
Computed by ALOGPS
- logS
-
-4.74
Computed by ALOGPS
- Heavy Atom Count
-
28
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
-
4
Computed by RDKit
- Topological Polar Surface Area
-
87.04 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.