Ibrutinib - Small Molecule (ID:10129-101)
| HMS LINCS ID: |
10129-101
|
| Name: | Ibrutinib |
| Alternative Names: | PCI-32765 |
| LINCS ID: | LSM-1129 |
| PubChem CID: | 16126651 |
| ChEBI ID: | |
| ChEMBL ID: | |
| Molecular Mass: | 440.20 |
| InChi: | InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) |
| InChi Key: | XYFPWWZEPKGCCK-UHFFFAOYSA-N |
| SMILES: | C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N |
| Relevant Citations: | |
| Comments: | |
| Date Publicly Available: | |
| Most Recent Update: | 2016-04-04 |
Target Affinity:
(see Study 20000)| Target Affinity Spectrum Value | HUGO Gene Name |
|---|---|
BLK, BMX, BTK, EGFR, RET | |
2 (equivalent to 100 nM ≤ Kd < 1µM) | AURKA, AURKB, CSK, EIF2AK3, EPHB2, ERBB2, ERBB3, ERBB4, FGFR1, FGFR2, FLT1, HCK, INSRR, JAK3, LCK, MAP2K5, MAP3K11, MAP3K9, NTRK1, NUAK1, PF3D7_0217500, PKD1, PTK6, RIPK2, SRC, SRC, SRMS, STK26, TEK, YES1 |
10 (confirmed non-binding) |
Batch Information for HMSL10129-101-1:
| HMS LINCS Batch ID: | 10129-101-1 |
| Provider: | Haoyuan chemexpress |
| Provider Batch ID: | HM-096_TM-20110701 |
| Salt: | 101 |
| Molecular Formula: | C25H24N6O2 |
| Molecular Weight: | 440.5 |
| Purity: | |
| Purification Method: | |
| Chemical Synthesis Reference: | |
| Comments: | |
| Date Publicly Available: | 2011-07-15 |
| Most Recent Update: | 2016-04-04 |
HMS QC Testing Events for HMSL10129-101-1:
| Date | HMS QC Outcome | Comment | Files |
|---|---|---|---|
| 04/13/2015 | PASS | HMSL10129-101-1_LCMS.pdf | |
| 11/14/2011 | PASS | None |
(Kd <100 nM)