Ceritinib - Small Molecule (ID:10394-101)

HMS LINCS ID: 10394-101
Name: Ceritinib
Alternative Names: LDK378
LINCS ID:
PubChem CID: 57379345
ChEBI ID:
ChEMBL ID:
Molecular Mass: 557.22
InChi: InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
InChi Key: VERWOWGGCGHDQE-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
Relevant Citations:
Comments:
Date Publicly Available:
Most Recent Update: 2016-04-04

Target Affinity:

(see Study 20000)
Target Affinity Spectrum Value HUGO Gene Name
1
(Kd <100 nM)
ALK, INSR, TSSK1B
2
(equivalent to 100 nM ≤ Kd < 1µM)
EGFR, FGFR2, FGFR4, IGF1R, LCK, ROS1
3
(equivalent to 1µM ≤ Kd < 10 µM)
ABL1, BTK, CDK2, CDK4, ETV6, FGFR3, FGR, FLT3, JAK1, JAK2, JAK3, KDR, KIT, LYN, MET, MKNK2, NTRK1, NTRK2, PDGFRA, RET, ROCK2, SRC, SYK, ZAP70
10
(confirmed non-binding)
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Batch Information for HMSL10394-101-1:

HMS LINCS Batch ID: 10394-101-1
Provider: MedChem Express
Provider Batch ID: 11564
Salt: 101
Molecular Formula: C28H36ClN5O3S
Molecular Weight: 558.14
Purity:
Purification Method:
Chemical Synthesis Reference:
Comments:
Date Publicly Available: 2015-08-27
Most Recent Update: 2016-04-04

HMS QC Testing Events for HMSL10394-101-1:

Date HMS QC Outcome Comment Files
08/31/2015 PASS HMSL10394-101-1_LCMS.pdf