N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005461
- Name
- N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
- Molecular Formula
- C32H40N6O3
- Molecular Weight
- 556.3161891 g/mol
- Structure
-
- IUPAC Name
- N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
- InChI
- InChI=1S/C32H40N6O3/c1-5-31(39)34-27-22-25(11-9-23(27)2)41-32-28(38-15-7-6-8-16-38)13-14-30(35-32)33-26-12-10-24(21-29(26)40-4)37-19-17-36(3)18-20-37/h5,9-14,21-22H,1,6-8,15-20H2,2-4H3,(H,33,35)(H,34,39)
- InChI Key
- ZFRMQNBHXVYHCH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
556.3161891 g/mol
Computed by RDKit
- logP
-
5.899
Computed by ALOGPS
- logS
-
-7.363
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
82.2 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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bioactivity
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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.