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
1
(Kd <100 nM)
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)
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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