N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI005471
Name
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide
Molecular Formula
C31H35F3N6O3
Molecular Weight
596.2722736 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide
InChI
InChI=1S/C31H35F3N6O3/c1-4-29(41)36-25-20-22(8-9-23(25)31(32,33)34)43-30-26(40-13-5-6-14-40)11-12-28(37-30)35-24-10-7-21(19-27(24)42-3)39-17-15-38(2)16-18-39/h4,7-12,19-20H,1,5-6,13-18H2,2-3H3,(H,35,37)(H,36,41)
InChI Key
DAFUUYWXBRQLNF-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1C(F)(F)F
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

596.2722736 g/mol

Computed by RDKit

logP

5.829

Computed by ALOGPS

logS

-7.392

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

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

ADMET

Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC2963010

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.