N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005452
- Name
- N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]phenyl]prop-2-enamide
- Molecular Formula
- C28H34N6O3
- Molecular Weight
- 502.2692389 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H34N6O3/c1-6-27(35)29-20-8-7-9-22(18-20)37-28-24(32(2)3)12-13-26(31-28)30-23-11-10-21(19-25(23)36-5)34-16-14-33(4)15-17-34/h6-13,18-19H,1,14-17H2,2-5H3,(H,29,35)(H,30,31)
- InChI Key
- HCUGVXANZBUVFP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N(C)C)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
502.2692389 g/mol
Computed by RDKit
- logP
-
4.676
Computed by ALOGPS
- logS
-
-6.498
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
4
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
Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.