(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexoxy]-3-fluoro-phenyl]-4-(dimethylamino)but-2-enamide

Inhibitor information

CovInDB Inhibitor
CI007048
Name
(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexoxy]-3-fluoro-phenyl]-4-(dimethylamino)but-2-enamide
Molecular Formula
C30H32ClFN6O2
Molecular Weight
562.2259302 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexoxy]-3-fluoro-phenyl]-4-(dimethylamino)but-2-enamide
InChI
InChI=1S/C30H32ClFN6O2/c1-38(2)14-6-11-28(39)35-20-12-13-27(25(32)16-20)40-21-8-5-7-19(15-21)36-30-34-18-24(31)29(37-30)23-17-33-26-10-4-3-9-22(23)26/h3-4,6,9-13,16-19,21,33H,5,7-8,14-15H2,1-2H3,(H,35,39)(H,34,36,37)/b11-6+/t19-,21-/m1/s1
InChI Key
BECZMWHGUIMQOD-LOFRFSAXSA-N
Canonical SMILES
CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

562.2259302 g/mol

Computed by RDKit

logP

5.73

Computed by ALOGPS

logS

-5.37

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

95.17 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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Similar Natural compounds

No similar natural compounds found for this inhibitor.