N-[5-[[6-[4-[4-(dimethylamino)-1-piperidyl]-2-methoxy-anilino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI005469
Name
N-[5-[[6-[4-[4-(dimethylamino)-1-piperidyl]-2-methoxy-anilino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
Molecular Formula
C34H44N6O3
Molecular Weight
584.3474893 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[5-[[6-[4-[4-(dimethylamino)-1-piperidyl]-2-methoxy-anilino]-3-(1-piperidyl)-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
InChI
InChI=1S/C34H44N6O3/c1-6-33(41)36-29-23-27(12-10-24(29)2)43-34-30(40-18-8-7-9-19-40)14-15-32(37-34)35-28-13-11-26(22-31(28)42-5)39-20-16-25(17-21-39)38(3)4/h6,10-15,22-23,25H,1,7-9,16-21H2,2-5H3,(H,35,37)(H,36,41)
InChI Key
UAVSAGIAKWMDMK-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

584.3474893 g/mol

Computed by RDKit

logP

6.332

Computed by ALOGPS

logS

-7.688

Computed by ALOGPS

Heavy Atom Count

43

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

10

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

ADMET

Activity Type Relation Value Unit Assay Reference


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.