Alisertib - Small Molecule (ID:10391-101)
HMS LINCS ID: | 10391-101 |
Name: | Alisertib |
Alternative Names: | MLN8237 |
LINCS ID: | |
PubChem CID: | 24771867 |
ChEBI ID: | |
ChEMBL ID: | |
Molecular Mass: | 518.12 |
InChi: | InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) |
InChi Key: | ZLHFILGSQDJULK-UHFFFAOYSA-N |
SMILES: | COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC |
Relevant Citations: | |
Comments: | |
Date Publicly Available: | |
Most Recent Update: | 2016-04-04 |
Target Affinity:
(see Study 20000)Target Affinity Spectrum Value | HUGO Gene Name |
---|---|
Aurka, AURKA, BLK, EPHA2, PLK4 | |
2 (equivalent to 100 nM ≤ Kd < 1µM) | ABL1, AIM1, AURKB, BTK, EGFR, FER, FGFR1, FGFR3, FLG, FLT1, FRK, GABRA1, KDR, LCK, LRRK2, LTK, NTRK3, PDK1, PDPK1, PRKACA, PTK2, RET, ROS1, RPS6KA3, SRC, TNK2 |
3 (equivalent to 1µM ≤ Kd < 10 µM) | ACVR1, AKT1, AKT2, ALK, BRSK1, CAMK1, CAMK1D, CAMK2A, CAMK2B, CAMK2D, CAMK2G, CDC7, CDK1, CDK2, CDK5, CDK7, CDK8, CDK9, CHEK1, CHEK2, CLK2, CLK4, CSF1R, CSNK1A1, CSNK1D, CSNK1G1, CSNK1G2, CSNK1G3, CSNK2A1, DAPK3, DYRK1A, DYRK1B, DYRK3, DYRK4, ERBB2, ERBB4, FES, FLT3, FYN, GRK5, GSK3A, GSK3B, HIPK2, HIPK4, IGF1R, IKBKE, INSR, IRAK1, ITK, JAK2, JAK3, KIT, LIMK1, MAP2K1, MAP2K2, MAP4K2, MAP4K4, MAP4K5, MAPK1, MAPK12, MAPK13, MAPK14, MAPK8, MAPK9, MAPKAPK2, MAPKAPK5, MARK3, MATK, MELK, MET, MINK1, MST1R, NEK2, NEK4, NTRK1, NTRK2, PAK4, PDGFRA, PDGFRB, PHKG2, PIM1, PIM2, PIM3, PKN2, PLK1, PLK3, PRKAA1, PRKCD, PRKCG, PRKCI, PRKCQ, PRKCZ, PRKD3, PRKG1, PRKG2, PRKX, PTK6, ROCK1, ROCK2, RPS6KB1, SLK, SRMS, SRPK1, STK17A, STK3, SYK, TAOK1, TBK1, TSSK1B, TSSK2, TYK2, TYRO3 |
10 (confirmed non-binding) |
Batch Information for HMSL10391-101-1:
HMS LINCS Batch ID: | 10391-101-1 |
Provider: | MedChem Express |
Provider Batch ID: | 12195 |
Salt: | 101 |
Molecular Formula: | C27H20ClFN4O4 |
Molecular Weight: | 518.92 |
Purity: | |
Purification Method: | |
Chemical Synthesis Reference: | |
Comments: | |
Date Publicly Available: | 2015-08-27 |
Most Recent Update: | 2016-04-04 |
HMS QC Testing Events for HMSL10391-101-1:
Date | HMS QC Outcome | Comment | Files |
---|---|---|---|
08/31/2015 | PASS | HMSL10391-101-1_LCMS.pdf |
(Kd <100 nM)