(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-[(2S,6R)-2,6-dimethyl-1-piperidyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003661
- Name
- (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-[(2S,6R)-2,6-dimethyl-1-piperidyl]but-2-enamide
- Molecular Formula
- C35H39N7O2
- Molecular Weight
- 589.32 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-[(2S,6R)-2,6-dimethyl-1-piperidyl]but-2-enamide
- InChI
- InChI=1S/C35H39N7O2/c1-4-44-33-20-30-29(19-31(33)40-34(43)14-9-17-41-24(2)10-8-11-25(41)3)35(37-23-36-30)39-28-15-16-32-27(18-28)21-38-42(32)22-26-12-6-5-7-13-26/h5-7,9,12-16,18-21,23-25H,4,8,10-11,17,22H2,1-3H3,(H,40,43)(H,36,37,39)/b14-9+/t24-,25+
- InChI Key
- AEBKFOMFJMJUFH-VPGRUKGMSA-N
- Canonical SMILES
- CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1[C@@H](C)CCC[C@H]1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
589.32 g/mol
Computed by RDKit
- logP
-
5.79
Computed by ALOGPS
- logS
-
-5.4
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
97.2 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 |
|---|
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.