N-[5-[[3-(3-hydroxy-1-piperidyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005462
- Name
- N-[5-[[3-(3-hydroxy-1-piperidyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
- Molecular Formula
- C32H40N6O4
- Molecular Weight
- 572.3111038 g/mol
- Structure
-
- IUPAC Name
- N-[5-[[3-(3-hydroxy-1-piperidyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
- InChI
- InChI=1S/C32H40N6O4/c1-5-31(40)34-27-20-25(10-8-22(27)2)42-32-28(38-14-6-7-24(39)21-38)12-13-30(35-32)33-26-11-9-23(19-29(26)41-4)37-17-15-36(3)16-18-37/h5,8-13,19-20,24,39H,1,6-7,14-18,21H2,2-4H3,(H,33,35)(H,34,40)
- InChI Key
- NVVMUQZCIADBFK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC(O)C2)ccc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
572.3111038 g/mol
Computed by RDKit
- logP
-
4.709
Computed by ALOGPS
- logS
-
-6.756
Computed by ALOGPS
- Heavy Atom Count
-
42
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
102.43 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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ADMET
| Activity Type | Relation | Value | Unit | 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.