N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-3-(methoxymethoxy)prop-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002440
- Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-3-(methoxymethoxy)prop-2-ynamide
- Molecular Formula
- C21H15BrN4O3
- Molecular Weight
- 450.03 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-3-(methoxymethoxy)prop-2-ynamide
- InChI
- InChI=1S/C21H15BrN4O3/c1-28-13-29-8-7-20(27)25-17-5-6-19-18(10-17)21(14(11-23)12-24-19)26-16-4-2-3-15(22)9-16/h2-6,9-10,12H,13H2,1H3,(H,24,26)(H,25,27)
- InChI Key
- HXKRMSOKTIQJRY-UHFFFAOYSA-N
- Canonical SMILES
- COCOC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
450.03 g/mol
Computed by RDKit
- logP
-
3.71
Computed by ALOGPS
- logS
-
-4.73
Computed by ALOGPS
- Heavy Atom Count
-
29
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 |
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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.