(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[4-(1-piperidyl)-1-piperidyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002243
- Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[4-(1-piperidyl)-1-piperidyl]but-2-enamide
- Molecular Formula
- C28H33BrN6O
- Molecular Weight
- 548.19 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[4-(1-piperidyl)-1-piperidyl]but-2-enamide
- InChI
- InChI=1S/C28H33BrN6O/c29-21-6-4-7-22(18-21)33-28-25-19-23(9-10-26(25)30-20-31-28)32-27(36)8-5-13-34-16-11-24(12-17-34)35-14-2-1-3-15-35/h4-10,18-20,24H,1-3,11-17H2,(H,32,36)(H,30,31,33)/b8-5+
- InChI Key
- SSRSEBNRBASBBM-VMPITWQZSA-N
- Canonical SMILES
- O=C(/C=C/CN1CCC(N2CCCCC2)CC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
548.19 g/mol
Computed by RDKit
- logP
-
5.18
Computed by ALOGPS
- logS
-
-4.82
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
5
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
-
73.39 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.