N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-thiomorpholino-but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002338
- Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-thiomorpholino-but-2-ynamide
- Molecular Formula
- C24H20BrN5OS
- Molecular Weight
- 505.06 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-thiomorpholino-but-2-ynamide
- InChI
- InChI=1S/C24H20BrN5OS/c25-18-3-1-4-19(13-18)29-24-17(15-26)16-27-22-7-6-20(14-21(22)24)28-23(31)5-2-8-30-9-11-32-12-10-30/h1,3-4,6-7,13-14,16H,8-12H2,(H,27,29)(H,28,31)
- InChI Key
- YSDJJHLEMPHMFB-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cnc2ccc(NC(=O)C#CCN3CCSCC3)cc2c1Nc1cccc(Br)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
505.06 g/mol
Computed by RDKit
- logP
-
4.45
Computed by ALOGPS
- logS
-
-4.55
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
-
4
Computed by RDKit
- Topological Polar Surface Area
-
81.05 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.