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
2D 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 Natural compounds

No similar natural compounds found for this inhibitor.