N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002325
- Name
- N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-ynamide
- Molecular Formula
- C23H20BrN5O2
- Molecular Weight
- 477.08 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-ynamide
- InChI
- InChI=1S/C23H20BrN5O2/c1-29(2)9-5-8-22(30)28-20-11-18-19(12-21(20)31-3)26-14-15(13-25)23(18)27-17-7-4-6-16(24)10-17/h4,6-7,10-12,14H,9H2,1-3H3,(H,26,27)(H,28,30)
- InChI Key
- XVHPHLVYCRDHSU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C#CCN(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
477.08 g/mol
Computed by RDKit
- logP
-
3.72
Computed by ALOGPS
- logS
-
-4.54
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
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.