(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002342
- Name
- (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide
- Molecular Formula
- C23H22BrN5O2
- Molecular Weight
- 479.1 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide
- InChI
- InChI=1S/C23H22BrN5O2/c1-29(2)9-5-8-21(30)27-18-11-19-22(28-17-7-4-6-16(24)10-17)15(13-25)14-26-23(19)20(12-18)31-3/h4-8,10-12,14H,9H2,1-3H3,(H,26,28)(H,27,30)/b8-5+
- InChI Key
- MPNMKIMGGUGYMJ-VMPITWQZSA-N
- Canonical SMILES
- COc1cc(NC(=O)/C=C/CN(C)C)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
479.1 g/mol
Computed by RDKit
- logP
-
4.03
Computed by ALOGPS
- logS
-
-4.72
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
-
7
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.