Osimertinib

Inhibitor information

CovInDB Inhibitor
CI001338
Name
Osimertinib
Molecular Formula
C28H33N7O2
Molecular Weight
499.6 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
InChI
InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
InChI Key
DUYJMQONPNNFPI-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
Cocrystal structures
6Z4B 6JX4 6JWL 6JX0 6JXT 7LGS


Calculated Properties

Molecular Weight

499.6 g/mol

Computed by RDKit

logP

4.47

Computed by ALOGPS

logS

-4.35

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

10

Computed by RDKit

Topological Polar Surface Area

87.55 Å2

Computed by RDKit



3D Structure

  Show Warhead


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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference

ADMET

Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.