(E)-N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-morpholino-but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002318
- Name
- (E)-N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-morpholino-but-2-enamide
- Molecular Formula
- C25H24BrN5O3
- Molecular Weight
- 521.11 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-morpholino-but-2-enamide
- InChI
- InChI=1S/C25H24BrN5O3/c1-33-23-14-21-20(13-22(23)30-24(32)6-3-7-31-8-10-34-11-9-31)25(17(15-27)16-28-21)29-19-5-2-4-18(26)12-19/h2-6,12-14,16H,7-11H2,1H3,(H,28,29)(H,30,32)/b6-3+
- InChI Key
- XXOLFZCJKCTSFL-ZZXKWVIFSA-N
- Canonical SMILES
- COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
521.11 g/mol
Computed by RDKit
- logP
-
4.23
Computed by ALOGPS
- logS
-
-4.76
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
99.51 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.