N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholino-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005463
- Name
- N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholino-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
- Molecular Formula
- C31H38N6O4
- Molecular Weight
- 558.2954537 g/mol
- Structure
-
- IUPAC Name
- N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholino-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
- InChI
- InChI=1S/C31H38N6O4/c1-5-30(38)33-26-21-24(8-6-22(26)2)41-31-27(37-16-18-40-19-17-37)10-11-29(34-31)32-25-9-7-23(20-28(25)39-4)36-14-12-35(3)13-15-36/h5-11,20-21H,1,12-19H2,2-4H3,(H,32,34)(H,33,38)
- InChI Key
- ZFFQUKVWTLUZRB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCOCC2)ccc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
558.2954537 g/mol
Computed by RDKit
- logP
-
4.669
Computed by ALOGPS
- logS
-
-6.54
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
-
91.43 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.