N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridyl]amino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005467
- Name
- N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridyl]amino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
- Molecular Formula
- C31H39N7O3
- Molecular Weight
- 557.3114381 g/mol
- Structure
-
- IUPAC Name
- N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridyl]amino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
- InChI
- InChI=1S/C31H39N7O3/c1-5-29(39)33-25-21-23(10-9-22(25)2)41-31-26(37-15-7-6-8-16-37)12-13-27(34-31)32-24-11-14-28(35-30(24)40-4)38-19-17-36(3)18-20-38/h5,9-14,21H,1,6-8,15-20H2,2-4H3,(H,32,34)(H,33,39)
- InChI Key
- PTEDRHAOUDENOU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)nc3OC)ccc2N2CCCCC2)ccc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
557.3114381 g/mol
Computed by RDKit
- logP
-
6.156
Computed by ALOGPS
- logS
-
-7.373
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
95.09 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.