(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4,4,4-trifluoro-but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002386
- Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4,4,4-trifluoro-but-2-enamide
- Molecular Formula
- C18H12BrF3N4O
- Molecular Weight
- 436.01 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4,4,4-trifluoro-but-2-enamide
- InChI
- InChI=1S/C18H12BrF3N4O/c19-11-2-1-3-12(8-11)26-17-14-9-13(4-5-15(14)23-10-24-17)25-16(27)6-7-18(20,21)22/h1-10H,(H,25,27)(H,23,24,26)/b7-6+
- InChI Key
- IINXAWRVTBPNCW-VOTSOKGWSA-N
- Canonical SMILES
- O=C(/C=C/C(F)(F)F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
436.01 g/mol
Computed by RDKit
- logP
-
4.31
Computed by ALOGPS
- logS
-
-5.31
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
66.91 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.