N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-6-quinolyl]-2-(morpholinomethyl)prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002321
- Name
- N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-6-quinolyl]-2-(morpholinomethyl)prop-2-enamide
- Molecular Formula
- C24H21ClFN5O2
- Molecular Weight
- 465.14 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-6-quinolyl]-2-(morpholinomethyl)prop-2-enamide
- InChI
- InChI=1S/C24H21ClFN5O2/c1-15(14-31-6-8-33-9-7-31)24(32)30-17-3-5-22-19(10-17)23(16(12-27)13-28-22)29-18-2-4-21(26)20(25)11-18/h2-5,10-11,13H,1,6-9,14H2,(H,28,29)(H,30,32)
- InChI Key
- FZGMFMLMNGWHRX-UHFFFAOYSA-N
- Canonical SMILES
- C=C(CN1CCOCC1)C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
465.14 g/mol
Computed by RDKit
- logP
-
4.2
Computed by ALOGPS
- logS
-
-4.48
Computed by ALOGPS
- Heavy Atom Count
-
33
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
-
6
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.